hydrogen 4-[(diaminomethylidene)amino]benzoic acid chloride

• ChemBase ID: 286773
• Molecular Formular: C8H9ClN3O2-
• Molecular Mass: 214.62896
• Monoisotopic Mass: 214.03832922
• SMILES: c1c(N=C(N)N)ccc(c1)C(=O)O.[Cl-]
• Canonical SMILES: NC(=Nc1ccc(cc1)C(=O)O)N.[Cl-]
• InChI: InChI=1S/C8H9N3O2.ClH/c9-8(10)11-6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13)(H4,9,10,11);1H/p-1
• InChIKey: YETFLAUJROGBMC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 4-[(diaminomethylidene)amino]benzoic acid chloride
• IUPAC Traditional name: hydrogen 4-[(diaminomethylidene)amino]benzoic acid chloride
• Synonyms: N-(4-Carboxyphenyl)guanidine hydrochloride

Database IDs

• CAS Number: 42823-46-1
• MDL Number: MFCD00040587
• PubChem SID: 180672304
• PubChem CID: 46863877

CALCULATED PROPERTIES

• Acid pKa: 3.4702308
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.54589856
• LogD (pH = 7.4): -0.54272777
• Log P: -0.54270893
• Molar Refractivity: 49.3886 cm^3
• Polarizability: 17.515512 Å^3
• Polar Surface Area: 101.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%