2-chloro-4-(dimethylamino)benzene-1-carboximidamide

• ChemBase ID: 240884
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: c1(c(cc(N(C)C)cc1)Cl)C(=N)N
• Canonical SMILES: CN(c1ccc(c(c1)Cl)C(=N)N)C
• InChI: InChI=1S/C9H12ClN3/c1-13(2)6-3-4-7(9(11)12)8(10)5-6/h3-5H,1-2H3,(H3,11,12)
• InChIKey: XAMUIIKNMKOFKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(dimethylamino)benzene-1-carboximidamide
• IUPAC Traditional name: 2-chloro-4-(dimethylamino)benzenecarboximidamide
• Synonyms: 2-chloro-4-(dimethylamino)benzene-1-carboximidamide

Database IDs

• MDL Number: MFCD17256877
• PubChem SID: 164296794
• PubChem CID: 62948697

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8094906
• LogD (pH = 7.4): -0.7953099
• Log P: 1.6058028
• Molar Refractivity: 66.9639 cm^3
• Polarizability: 20.72198 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.761

Product Information

• Purity: 95%