2-methylpropyl 3,5-diamino-4-chlorobenzoate

• ChemBase ID: 56110
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: c1c(c(c(cc1C(=O)OCC(C)C)N)Cl)N
• Canonical SMILES: CC(COC(=O)c1cc(N)c(c(c1)N)Cl)C
• InChI: InChI=1S/C11H15ClN2O2/c1-6(2)5-16-11(15)7-3-8(13)10(12)9(14)4-7/h3-4,6H,5,13-14H2,1-2H3
• InChIKey: KHUIRIRTZCOEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 3,5-diamino-4-chlorobenzoate
• IUPAC Traditional name: 2-methylpropyl 3,5-diamino-4-chlorobenzoate
• Synonyms: Isobutyl 3,5-diamino-4-chlorobenzoate

Database IDs

• CAS Number: 32961-44-7
• MDL Number: MFCD00272560
• PubChem SID: 162060873
• PubChem CID: 118368

CALCULATED PROPERTIES

• Acid pKa: 19.999117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1668153
• LogD (pH = 7.4): 2.1672137
• Log P: 2.1672187
• Molar Refractivity: 66.0331 cm^3
• Polarizability: 24.465384 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false