3-amino-4-(dimethylamino)benzamide hydrochloride

• ChemBase ID: 267865
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: c1(c(ccc(C(=O)N)c1)N(C)C)N.Cl
• Canonical SMILES: NC(=O)c1ccc(c(c1)N)N(C)C.Cl
• InChI: InChI=1S/C9H13N3O.ClH/c1-12(2)8-4-3-6(9(11)13)5-7(8)10;/h3-5H,10H2,1-2H3,(H2,11,13);1H
• InChIKey: VVZDHVDLJZOSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(dimethylamino)benzamide hydrochloride
• IUPAC Traditional name: 3-amino-4-(dimethylamino)benzamide hydrochloride
• Synonyms: 3-amino-4-(dimethylamino)benzamide hydrochloride

Database IDs

• MDL Number: MFCD17480354
• PubChem SID: 164323775
• PubChem CID: 50988475

CALCULATED PROPERTIES

• Acid pKa: 15.404537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09990713
• LogD (pH = 7.4): 0.10296489
• Log P: 0.103004016
• Molar Refractivity: 54.2654 cm^3
• Polarizability: 19.126106 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -0.028

Product Information

• Purity: 95%