4-amino-3-phenylbutanoic acid hydrate

• ChemBase ID: 296846
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: c1ccc(cc1)C(CC(=O)O)CN.O
• Canonical SMILES: NCC(c1ccccc1)CC(=O)O.O
• InChI: InChI=1S/C10H13NO2.H2O/c11-7-9(6-10(12)13)8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H,12,13);1H2
• InChIKey: KUDICBPHZBXKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-phenylbutanoic acid hydrate
• IUPAC Traditional name: phenibut hydrate
• Synonyms: 3-[3-(Aminomethyl)phenyl]propionic acid monohydrate; 3-(3-氨甲基)苯基丙酸单水合物

Database IDs

• CAS Number: 55197-35-8
• MDL Number: MFCD18800798
• PubChem SID: 180682377
• PubChem CID: 73995131

CALCULATED PROPERTIES

• Acid pKa: 4.4422364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4153129
• LogD (pH = 7.4): -1.3872625
• Log P: -1.3868853
• Molar Refractivity: 50.0244 cm^3
• Polarizability: 19.727411 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-236°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%