propan-2-yl 3,5-diamino-4-chlorobenzoate

• ChemBase ID: 58482
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: c1(c(c(cc(c1)C(=O)OC(C)C)N)Cl)N
• Canonical SMILES: CC(OC(=O)c1cc(N)c(c(c1)N)Cl)C
• InChI: InChI=1S/C10H13ClN2O2/c1-5(2)15-10(14)6-3-7(12)9(11)8(13)4-6/h3-5H,12-13H2,1-2H3
• InChIKey: HRYLBKAUVIHKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3,5-diamino-4-chlorobenzoate
• IUPAC Traditional name: isopropyl 3,5-diamino-4-chlorobenzoate
• Synonyms: Isopropyl 3,5-diamino-4-chlorobenzoate

Database IDs

• MDL Number: MFCD06797904
• PubChem SID: 162063245
• PubChem CID: 20077246

CALCULATED PROPERTIES

• Acid pKa: 19.997942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.695927
• LogD (pH = 7.4): 1.6962938
• Log P: 1.6962985
• Molar Refractivity: 61.4563 cm^3
• Polarizability: 22.63433 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false