(3R)-3-amino-3-(3-chlorophenyl)propanoic acid

• ChemBase ID: 812780
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(=O)(C[C@H](c1cc(ccc1)Cl)N)O
• Canonical SMILES: OC(=O)C[C@H](c1cccc(c1)Cl)N
• InChI: InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
• InChIKey: LIDRHPCWOYOBIZ-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-3-(3-chlorophenyl)propanoic acid
• IUPAC Traditional name: (3R)-3-amino-3-(3-chlorophenyl)propanoic acid
• Synonyms: (R)-3-AMINO-3-(3-CHLORO-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 262429-49-2

CALCULATED PROPERTIES

• Acid pKa: 3.4235544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7877162
• LogD (pH = 7.4): -0.7866117
• Log P: -0.78553224
• Molar Refractivity: 49.7904 cm^3
• Polarizability: 19.780325 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%