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1H-Indole-3-butanoicacid, β-amino-, (βS)-

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Name

1H-Indole-3-butanoicacid, β-amino-, (βS)-

EINECS N/A
CAS No. 192003-01-3 Density 1.311 g/cm3
PSA 79.11000 LogP 3.01470
Solubility N/A Melting Point N/A
Formula C12H14N2O2 Boiling Point 462.3 °C at 760 mmHg
Molecular Weight 218.2518 Flash Point 233.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 192003-01-3 (L-BETA-HOMOTRYPTOPHAN HYDROCHLORIDE) Hazard Symbols N/A
Synonyms

1H-Indole-3-butanoicacid, β-amino-, (S)-;

 

1H-Indole-3-butanoicacid, β-amino-, (βS)- 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

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