2-amino-5-(dimethylamino)benzoic acid

• ChemBase ID: 271191
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(cc(N(C)C)ccc1N)C(=O)O
• Canonical SMILES: CN(c1ccc(c(c1)C(=O)O)N)C
• InChI: InChI=1S/C9H12N2O2/c1-11(2)6-3-4-8(10)7(5-6)9(12)13/h3-5H,10H2,1-2H3,(H,12,13)
• InChIKey: RLGUSSRKLREISB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(dimethylamino)benzoic acid
• IUPAC Traditional name: 2-amino-5-(dimethylamino)benzoic acid
• Synonyms: 2-amino-5-(dimethylamino)benzoic acid

Database IDs

• MDL Number: MFCD11848962
• PubChem SID: 164327101
• PubChem CID: 12715794

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.9645624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.094586104
• LogD (pH = 7.4): -0.48808917
• Log P: -0.10483845
• Molar Refractivity: 52.4432 cm^3
• Polarizability: 18.630678 Å^3
• Polar Surface Area: 66.56 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.432

Product Information

• Purity: 95%