propan-2-yl 4-amino-2-chlorobenzoate

• ChemBase ID: 120794
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c1(C(=O)OC(C)C)c(cc(cc1)N)Cl
• Canonical SMILES: CC(OC(=O)c1ccc(cc1Cl)N)C
• InChI: InChI=1S/C10H12ClNO2/c1-6(2)14-10(13)8-4-3-7(12)5-9(8)11/h3-6H,12H2,1-2H3
• InChIKey: BMIVTCLLDDCNOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-amino-2-chlorobenzoate
• IUPAC Traditional name: isopropyl 4-amino-2-chlorobenzoate
• Synonyms: isopropyl 4-amino-2-chlorobenzoate

Database IDs

• PubChem SID: 162215147
• PubChem CID: 56687173

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5250323
• LogD (pH = 7.4): 2.525222
• Log P: 2.5252244
• Molar Refractivity: 56.7559 cm^3
• Polarizability: 21.483723 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true