(2S)-2-amino-N-methyl-3-phenylpropanamide hydrochloride

• ChemBase ID: 119978
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: C(=O)([C@H](Cc1ccccc1)N)NC.Cl
• Canonical SMILES: CNC(=O)[C@H](Cc1ccccc1)N.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c1-12-10(13)9(11)7-8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3,(H,12,13);1H/t9-;/m0./s1
• InChIKey: UDXSBRWDLXGZIC-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-methyl-3-phenylpropanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-N-methyl-3-phenylpropanamide hydrochloride
• Synonyms: (S)-2-amino-N-methyl-3-phenylpropanamide hydrochloride; H-Phe-NHMe; L-Phenylalanine methylamide hydrochloride; (S)-(+)-2-Amino-N-methyl-3-phenyl-propionamide hydrochloride; L-苯基丙氨酸甲酰胺 盐酸盐; (S)-(+)-2-氨基-N-甲基-3-苯基丙酰胺 盐酸盐

Database IDs

• CAS Number: 17186-56-0
• MDL Number: MFCD11041213
• Beilstein Number: 4022019
• PubChem SID: 162108216
• PubChem CID: 13689669

CALCULATED PROPERTIES

• Acid pKa: 15.95324
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9029586
• LogD (pH = 7.4): -0.20919809
• Log P: 0.4943485
• Molar Refractivity: 51.8352 cm^3
• Polarizability: 20.430296 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +67.0±2.0°, c = 3 in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0%; ≥97.0% (HPLC); 97.0-103.0% (AT)
• Salt Data: HCl
• Empirical Formula (Hill Notation): C10H14N2O · HCl

DETAILS

Sigma Aldrich - 712949

Packaging
1 g in glass bottle