3,5-diamino-4-methylbenzoic acid

• ChemBase ID: 253480
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(c(cc(C(=O)O)cc1N)N)C
• Canonical SMILES: OC(=O)c1cc(N)c(c(c1)N)C
• InChI: InChI=1S/C8H10N2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,9-10H2,1H3,(H,11,12)
• InChIKey: KNWUVCLZVAITFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diamino-4-methylbenzoic acid
• IUPAC Traditional name: 3,5-diamino-4-methylbenzoic acid
• Synonyms: 3,5-diamino-4-methylbenzoic acid

Database IDs

• CAS Number: 6633-36-9
• MDL Number: MFCD00025283
• PubChem SID: 164309390
• PubChem CID: 245116

CALCULATED PROPERTIES

• Acid pKa: 5.690571
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.22851662
• LogD (pH = 7.4): -1.2562151
• Log P: 0.33205804
• Molar Refractivity: 47.7562 cm^3
• Polarizability: 16.72516 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.246

Product Information

• Purity: 95%