methyl 2-amino-3-(4-chlorophenyl)propanoate

• ChemBase ID: 53023
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c1(CC(C(=O)OC)N)ccc(cc1)Cl
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)Cl)N
• InChI: InChI=1S/C10H12ClNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3
• InChIKey: FBHPVOLRIXZZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-(4-chlorophenyl)propanoate
• IUPAC Traditional name: methyl 2-amino-3-(4-chlorophenyl)propanoate
• Synonyms: Methyl 2-amino-3-(4-chlorophenyl)propanoate

Database IDs

• CAS Number: 23434-96-0
• MDL Number: MFCD00508175
• PubChem SID: 162057786
• PubChem CID: 26532

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36641946
• LogD (pH = 7.4): 1.6938047
• Log P: 1.8275537
• Molar Refractivity: 54.6902 cm^3
• Polarizability: 21.861067 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%