3,4-diaminobenzene-1-carboximidamide

• ChemBase ID: 287929
• Molecular Formular: C7H10N4
• Molecular Mass: 150.1811
• Monoisotopic Mass: 150.09054634
• SMILES: NC(=N)c1cc(N)c(N)cc1
• Canonical SMILES: NC(=N)c1ccc(c(c1)N)N
• InChI: InChI=1S/C7H10N4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H3,10,11)
• InChIKey: YQQCEOMFCLGSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diaminobenzene-1-carboximidamide
• IUPAC Traditional name: 3,4-diaminobenzenecarboximidamide
• Synonyms: 3,4-Diaminobenzimidamide

Database IDs

• CAS Number: 68827-43-0
• MDL Number: MFCD08751343
• PubChem SID: 180673460
• PubChem CID: 10975664

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.1804864
• LogD (pH = 7.4): -3.179119
• Log P: -0.7641376
• Molar Refractivity: 57.1313 cm^3
• Polarizability: 16.298931 Å^3
• Polar Surface Area: 101.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%