propan-2-yl 5-amino-2-chlorobenzoate

• ChemBase ID: 120793
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c1(C(=O)OC(C)C)c(ccc(c1)N)Cl
• Canonical SMILES: CC(OC(=O)c1cc(N)ccc1Cl)C
• InChI: InChI=1S/C10H12ClNO2/c1-6(2)14-10(13)8-5-7(12)3-4-9(8)11/h3-6H,12H2,1-2H3
• InChIKey: XEHDGJHIPJRFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 5-amino-2-chlorobenzoate
• IUPAC Traditional name: isopropyl 5-amino-2-chlorobenzoate
• Synonyms: isopropyl 5-amino-2-chlorobenzoate

Database IDs

• CAS Number: 86819-50-3
• MDL Number: MFCD05133182
• PubChem SID: 162215146
• PubChem CID: 369590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5248964
• LogD (pH = 7.4): 2.5252204
• Log P: 2.5252244
• Molar Refractivity: 56.7559 cm^3
• Polarizability: 21.473133 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true