(2S)-2-(methylamino)-3-phenylpropanoic acid hydrochloride

• ChemBase ID: 157805
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: CN[C@@H](Cc1ccccc1)C(=O)O.Cl
• Canonical SMILES: CN[C@H](C(=O)O)Cc1ccccc1.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-11-9(10(12)13)7-8-5-3-2-4-6-8;/h2-6,9,11H,7H2,1H3,(H,12,13);1H/t9-;/m0./s1
• InChIKey: DFQSBSADGQZNFW-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methylamino)-3-phenylpropanoic acid hydrochloride
• IUPAC Traditional name: N-me-phe hydrochloride
• Synonyms: N-Methyl-L-phenylalanine hydrochloride; N-甲基-L-苯丙氨酸 盐酸盐

Database IDs

• CAS Number: 66866-67-9
• MDL Number: MFCD00754494
• Beilstein Number: 4018032
• PubChem SID: 162251942; 24845284
• PubChem CID: 18608559

CALCULATED PROPERTIES

• Acid pKa: 2.1090274
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9613091
• LogD (pH = 7.4): -0.96148413
• Log P: -0.96121764
• Molar Refractivity: 49.8909 cm^3
• Polarizability: 19.727846 Å^3
• Polar Surface Area: 49.33 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: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C10H13NO2 · HCl