propan-2-yl 3-amino-4-chlorobenzoate

• ChemBase ID: 268862
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C(=O)(c1cc(c(cc1)Cl)N)OC(C)C
• Canonical SMILES: CC(OC(=O)c1ccc(c(c1)N)Cl)C
• InChI: InChI=1S/C10H12ClNO2/c1-6(2)14-10(13)7-3-4-8(11)9(12)5-7/h3-6H,12H2,1-2H3
• InChIKey: MODGZMKPTCPKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-amino-4-chlorobenzoate
• IUPAC Traditional name: isopropyl 3-amino-4-chlorobenzoate
• Synonyms: propan-2-yl 3-amino-4-chlorobenzoate; isopropyl 3-amino-4-chlorobenzoate

Database IDs

• CAS Number: 343773-02-4
• MDL Number: MFCD08685817
• PubChem SID: 164324772
• PubChem CID: 12590945

CALCULATED PROPERTIES

• Acid pKa: 19.646507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5251803
• LogD (pH = 7.4): 2.525224
• Log P: 2.5252244
• Molar Refractivity: 56.7559 cm^3
• Polarizability: 21.471926 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.043

Product Information

• Purity: 95%