(3S)-3-amino-4-(4-hydroxyphenyl)butanoic acid hydrochloride

• ChemBase ID: 158284
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: c1cc(ccc1C[C@@H](CC(=O)O)N)O.Cl
• Canonical SMILES: N[C@@H](Cc1ccc(cc1)O)CC(=O)O.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c11-8(6-10(13)14)5-7-1-3-9(12)4-2-7;/h1-4,8,12H,5-6,11H2,(H,13,14);1H/t8-;/m0./s1
• InChIKey: HCZHTEBBIGUZTQ-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-4-(4-hydroxyphenyl)butanoic acid hydrochloride
• IUPAC Traditional name: (3S)-3-amino-4-(4-hydroxyphenyl)butanoic acid hydrochloride
• Synonyms: (S)-3-Amino-4-(4-hydroxyphenyl)butyric acid hydrochloride; L-β-Homotyrosine hydrochloride; (S)-3-Amino-4-(4-hydroxyphenyl)butanoic acid hydrochloride; (S)-3-氨基-4-(4-羟基苯基)丁酸 盐酸盐; L-β-高酪氨酸 盐酸盐

Database IDs

• CAS Number: 336182-13-9
• MDL Number: MFCD01862869
• PubChem SID: 24845578; 162252420
• PubChem CID: 2761553

CALCULATED PROPERTIES

• Acid pKa: 3.7089307
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4094757
• LogD (pH = 7.4): -1.4083889
• Log P: -1.4056885
• Molar Refractivity: 51.7215 cm^3
• Polarizability: 20.346998 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥97.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C10H13NO3 · HCl