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| CAS No.: | 192003-01-3 |
|---|---|
| Name: | L-BETA-HOMOTRYPTOPHAN HYDROCHLORIDE |
| Molecular Structure: | |
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| Formula: | C12H14N2O2 |
| Molecular Weight: | 218.2518 |
| Synonyms: | 1H-Indole-3-butanoicacid, β-amino-, (S)-; |
| Density: | 1.311 g/cm3 |
| Boiling Point: | 462.3 °C at 760 mmHg |
| Flash Point: | 233.4 °C |
| PSA: | 79.11000 |
| LogP: | 3.01470 |
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Specification
The 1H-Indole-3-butanoicacid, β-amino-, (βS)-, with the CAS registry number 192003-01-3, is also known as 1H-Indole-3-butanoicacid, β-amino-, (S)-. It belongs to the product categories of β-Homo Amino Acids and Beta Amino Acids. This chemical's molecular formula is C12H14N2O2 and molecular weight is 218.2518. What's more, its systematic name and its IUPAC name are the same which is called (3S)-3-Amino-4-(1H-indol-3-yl)butanoic acid.
Physical properties about 1H-Indole-3-butanoicacid, β-amino-, (βS)-: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.25; (4)ACD/LogD (pH 7.4): -1.25; (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: 5; (12)Polar Surface Area: 34.47 Å2; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 62.4 cm3; (15)Molar Volume: 166.3 cm3; (16)Surface Tension: 66.4 dyne/cm; (17)Density: 1.311 g/cm3; (18)Flash Point: 233.4 °C; (19)Enthalpy of Vaporization: 76.21 kJ/mol ; (20)Boiling Point: 462.3 °C at 760 mmHg; (21)Vapour Pressure: 2.42E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C[C@@H](N)Cc2c1ccccc1nc2
(2) InChI: InChI=1/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)/t9-/m0/s1
(3) InChIKey: DUVVFMLAHWNDJD-VIFPVBQEBP