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C17H19N3O6 Timidín, α -ocsa- α -[(feanilmheitil)aimín]- (ACI)
Uimhir Chláraithe CAS
944268-75-1
| Príomh-Airíonna Fisiceacha | Luach | Coinníoll |
| Meáchan Móilíneach | 361.35 | - |
| Dlús (Tuartha) | 1.459±0.06 g/cm3 | Teocht: 20 °C; Brúigh: 760 Torr |
| pKa (Tuartha) | 8.27±0.10 | Teocht is Airde: 25 °C |
SMILES Canonical
O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(CO)C(O)C3
SMILES Isiméireacha
O=C1N([C@@H]2O[C@H](CO)(C@@H](O)C2)C=C(C(NCC3=CC=CC=C3)=O)C(= O)N1
InchI
InChI= 1S/C17H19N3O6/c21-9-13-12(22)6-14(26-13)20-8-11(16(24)19-17(20)25)15(23)18-7- 10-4-2-1-3-5-10/h1-5,8,12-14,21-22H,6-7,9H2,(H,18,23)(H,19,24,25 )/t12-,13+,14+/m0/s1
Eochair InChI
VBRYAGCUEXFMKM-BFHYXJOUSA-N
3 Ainmneacha Eile don tSubstaint seo
α -Oxo-α -[(feinilmethyl)aimín]timín (ACI); (BndU); 7: PN: WO2020081510 SEQID: 7 seicheamh éilithe
Airíonna ar fáil
Bitheolaíoch
Ceimiceach
Dlús
Lipinski
Struchtúr Gaolmhar
| Maoin | Luach | Coinníoll | Foinse |
| Fachtóir Bithtiúchana | 1.0 | pH 1; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 2; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 3; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 4; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 5; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 6; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 7; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 8; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 9; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 10; Teocht: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Foinse Coinníoll Luach Maoine |
| Koc 18.3 pH 1; Teocht: 25 °C (1) ACD |
| Koc 18.3 pH 2; Teocht: 25 °C (1) ACD |
| Koc 18.3 pH 3; Teocht: 25 °C (1) ACD |
| Koc 18.3 pH 4; Teocht: 25 °C (1) ACD |
| Koc 18.3 pH 5; Teocht: 25 °C (1) ACD |
| Koc 18.1 pH 6; Teocht: 25 °C (1) ACD |
| Koc 16.4 pH 7; Teocht: 25 °C (1) ACD |
| Koc 8.56 pH 8; Teocht: 25 °C (1) ACD |
| Koc 1.62 pH 9; Teocht: 25 °C (1) ACD |
| Koc 1,0 pH 10; Teocht: 25 °C (1) ACD |
| logD -0.21 pH 1; Teocht: 25 °C (1) ACD |
| logD -0.21 pH 2; Teocht: 25 °C (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| logD | -0.21 | pH 3; Teocht: 25 °C | (1) ACD |
| logD | -0.21 | pH 4; Teocht: 25 °C | (1) ACD |
| logD | -0.21 | pH 5; Teocht: 25 °C | (1) ACD |
| logD | -0.22 | pH 6; Teocht: 25 °C | (1) ACD |
| logD | -0.26 | pH 7; Teocht: 25 °C | (1) ACD |
| logD | -0.54 | pH 8; Teocht: 25 °C | (1) ACD |
| logD | -1.26 | pH 9; Teocht: 25 °C | (1) ACD |
| logD | -1.95 | pH 10; Teocht: 25 °C | (1) ACD |
| logP | -0.212±0.585 | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Aifrinn | 0.13 g/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.13 g/L | pH 1; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.13 g/L | pH 2; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.13 g/L | pH 3; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.13 g/L | pH 4; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.13 g/L | pH 5; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.14 g/L | pH 6; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.15 g/L | pH 7; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.29 g/L | pH 8; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 1.5 g/L | pH 9; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 7.2 g/L | pH 10; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.14 g/L | Uisce Neamh-mhaolaithe pH 5.68; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Molar | 3.7 x 10-4 mol/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 3.7 x 10-4 mol/L | pH 1; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 3.7 x 10-4 mol/L | pH 2; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 3.7 x 10-4 mol/L | pH 3; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 3.7 x 10-4 mol/L | pH 4; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 3.7 x 10-4 mol/L | pH 5; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 3.8 x 10-4 mol/L | pH 6; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 4.2 x 10-4 mol/L | pH 7; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 8.0 x 10-4 mol/L | pH 8; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 4.2 x 10-3 mol/L | pH 9; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 0.020 mol/L | pH 10; Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| Tuaslagthacht Molar | 3.8 x 10-4 mol/L | Uisce Neamh-mhaolaithe pH 5.68; Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 361.35 | ||
| pKa | 8.27±0.10 | Teocht is Airde: 25 °C | (1) ACD |
| pKa | -1.66±0.20 | Teocht is Bunúsaí: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Maoin | Luach | Coinníoll | Foinse |
| Dlús | 1.459±0.06 g/cm3 | Teocht: 20 °C; Brúigh: 760 Torr | (1) ACD |
| Toirt Molar | 247.5±3.0 cm3/mól | Teocht: 20 °C; Brúigh: 760 Torr | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Maoin | Luach | Coinníoll | Foinse |
| Bannaí Rothlach Saor in Aisce | 7 | (1) ACD | |
| H Glacadóirí | 9 | (1) ACD | |
| H Deontóirí | 4 | (1) ACD | |
| H Suim Deontóra/Ghlacadóir | 13 | (1) ACD | |
| logP | -0.212±0.585 | Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 361.35 |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Maoin | Luach | Foinse Coinníoll |
| Achar Dromchla Polar | 128 A2 | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra ar fáil
1 H NMR
13 C NMR
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