Name: L-BETA-HOMOTRYPTOPHAN HYDROCHLORIDE
SKU: 192003-01-3

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Basic Information

Molecular Structure:
CAS No.:	192003-01-3
Name:	L-BETA-HOMOTRYPTOPHAN HYDROCHLORIDE

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