(3S)-3-amino-3-(2-methylphenyl)propanoic acid

• ChemBase ID: 69587
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(C[C@@H](c1c(cccc1)C)N)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccccc1C)N
• InChI: InChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
• InChIKey: GORGZFRGYDIRJA-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(2-methylphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(2-methylphenyl)propanoic acid
• Synonyms: (S)-3-Amino-3-(2-methylphenyl)propionic acid; 2-Methyl-L-beta-phenylalanine; H-beta-Phe(2-Me)-OH; (S)-3-Amino-3-(2-methylphenyl)propionic acid; (S)-3-氨基-3-(2-甲基苯基)丙酸

Database IDs

• CAS Number: 736131-48-9
• MDL Number: MFCD04113679
• PubChem SID: 162035313
• PubChem CID: 6934180

CALCULATED PROPERTIES

• Acid pKa: 4.1494823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8907741
• LogD (pH = 7.4): -0.8766708
• Log P: -0.87613684
• Molar Refractivity: 50.0268 cm^3
• Polarizability: 19.648624 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%