methyl 3,5-diaminobenzoate

• ChemBase ID: 41846
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(C(=O)OC)cc(cc(c1)N)N
• Canonical SMILES: COC(=O)c1cc(N)cc(c1)N
• InChI: InChI=1S/C8H10N2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,9-10H2,1H3
• InChIKey: IYWLDOMAEQHKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-diaminobenzoate
• IUPAC Traditional name: methyl 3,5-diaminobenzoate
• Synonyms: Methyl 3,5-diaminobenzenecarboxylate; 3,5-Diaminobenzoic acid methyl ester; Methyl 3,5-diaminobenzoate; 3,5-二氨基苯甲酸甲酯

Database IDs

• CAS Number: 1949-55-9
• EC Number: 000-000-0
• MDL Number: MFCD00041433
• Beilstein Number: 2363309
• PubChem SID: 162046609
• PubChem CID: 7010431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3111996
• LogD (pH = 7.4): 0.31877345
• Log P: 0.31887087
• Molar Refractivity: 47.4841 cm^3
• Polarizability: 17.044514 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-134°C; 133 - 135 °C; 133-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 99%