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| CAS No.: | 709031-29-8 |
|---|---|
| Name: | (alphaS)-alpha-Amino-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C12H19NO3 |
| Molecular Weight: | 225.28 |
| Synonyms: | (alphaS)-alpha-Amino-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid; |
| EINECS: | 1308068-626-2 |
| Density: | 1.409 g/cm3 |
| Boiling Point: | 401.967 °C at 760 mmHg |
| Flash Point: | 196.903 °C |
| PSA: | 83.55000 |
| LogP: | 1.42990 |
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Specification
The 3-Hydroxy-1-adamantyl-D-glycine with the cas number 709031-29-8 is also called Saxagliptin Intermediate 1. The systematic name is (2S)-amino(3-hydroxytricyclo[3.3.1.1~3,7~]dec-1-yl)ethanoic acid. Its molecular formula is C12H19NO3. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 83.55 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 57.946 cm3; (15)Molar Volume: 159.857 cm3; (16)Polarizability: 22.972×10-24cm3; (17)Surface Tension: 79.64 dyne/cm; (18)Enthalpy of Vaporization: 75.481 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](N)C12CC3CC(O)(C1)CC(C2)C3
(2)InChI: InChI=1/C12H19NO3/c13-9(10(14)15)11-2-7-1-8(3-11)5-12(16,4-7)6-11/h7-9,16H,1-6,13H2,(H,14,15)/t7?,8?,9-,11?,12?/m1/s1
(3)InChIKey: ZOFWFAZCJJJYCE-WNMKMJAUBV