methyl 2,3-diaminobenzoate

• ChemBase ID: 69794
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(c1c(c(ccc1)N)N)OC
• Canonical SMILES: COC(=O)c1cccc(c1N)N
• InChI: InChI=1S/C8H10N2O2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,9-10H2,1H3
• InChIKey: BLJHLOLVEXWHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-diaminobenzoate
• IUPAC Traditional name: methyl 2,3-diaminobenzoate
• Synonyms: methyl 2,3-diaminobenzoate; 2,3-Diaminobenzoic acid methyl ester

Database IDs

• CAS Number: 107582-20-7
• MDL Number: MFCD04038589
• PubChem SID: 162035519
• PubChem CID: 571825

CALCULATED PROPERTIES

• Acid pKa: 19.10231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9677306
• LogD (pH = 7.4): 0.9688565
• Log P: 0.9688709
• Molar Refractivity: 47.4841 cm^3
• Polarizability: 17.045818 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.05

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%