(3R)-3-amino-3-phenylpropanoic acid

• ChemBase ID: 297958
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1ccc(cc1)[C@@H](CC(=O)O)N
• Canonical SMILES: N[C@@H](c1ccccc1)CC(=O)O
• InChI: InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1
• InChIKey: UJOYFRCOTPUKAK-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-3-phenylpropanoic acid
• IUPAC Traditional name: (3R)-3-amino-3-phenylpropanoic acid
• Synonyms: (R)-3-Amino-3-phenyl-propionic acid; D-beta-Phenylalanine; (R)-3-Amino-3-phenylpropionic acid; (R)-3-氨基-3-苯基丙酸

Database IDs

• CAS Number: 83649-48-3; 13921-90-9
• MDL Number: MFCD01076237
• PubChem SID: 180683489
• PubChem CID: 686703

CALCULATED PROPERTIES

• Acid pKa: 4.031287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4006002
• LogD (pH = 7.4): -1.3901439
• Log P: -1.3895189
• Molar Refractivity: 44.9856 cm^3
• Polarizability: 17.884892 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
• 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: 95%; 97%