(3S)-3-amino-4-(1H-indol-3-yl)butanoic acid hydrochloride

• ChemBase ID: 158086
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: c1ccc2c(c1)c(c[nH]2)C[C@@H](CC(=O)O)N.Cl
• Canonical SMILES: N[C@@H](Cc1c[nH]c2c1cccc2)CC(=O)O.Cl
• InChI: InChI=1S/C12H14N2O2.ClH/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);1H/t9-;/m0./s1
• InChIKey: XALSUNLRNHITKL-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-4-(1H-indol-3-yl)butanoic acid hydrochloride
• IUPAC Traditional name: (3S)-3-amino-4-(1H-indol-3-yl)butanoic acid hydrochloride
• Synonyms: (S)-3-Amino-4-(3-indolyl)butyric acid hydrochloride; L-β-Homotryptophan hydrochloride; (S)-3-氨基-4-(3-吲哚基)丁酸 盐酸盐; L-β-高色氨酸 盐酸盐

Database IDs

• MDL Number: MFCD01862876
• PubChem SID: 162252222; 24845594
• PubChem CID: 2761549

CALCULATED PROPERTIES

• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.202862
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0188488
• LogD (pH = 7.4): -1.0022715
• Log P: -1.002087
• Molar Refractivity: 60.8271 cm^3
• Polarizability: 24.936657 Å^3

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C12H14N2O2 · HCl