4-(thiophene-2-carbonyl)benzene-1,2-diamine hydrochloride

• ChemBase ID: 166665
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: c1(cc(c(cc1)N)N)C(=O)c1cccs1.Cl
• Canonical SMILES: Nc1ccc(cc1N)C(=O)c1cccs1.Cl
• InChI: InChI=1S/C11H10N2OS.ClH/c12-8-4-3-7(6-9(8)13)11(14)10-2-1-5-15-10;/h1-6H,12-13H2;1H
• InChIKey: YGKYNZQJYDDBQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophene-2-carbonyl)benzene-1,2-diamine hydrochloride
• IUPAC Traditional name: 4-(thiophene-2-carbonyl)benzene-1,2-diamine hydrochloride
• Synonyms: (3,4-Diaminophenyl)-2-thienylmethanone Monohydrochloride; (3,4-Diaminophenyl)-(2-thienyl)methanone Monohydrochloride

Database IDs

• CAS Number: 61167-19-9
• PubChem SID: 162260798
• PubChem CID: 3017236

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6859472
• LogD (pH = 7.4): 1.6876072
• Log P: 1.6876283
• Molar Refractivity: 62.9242 cm^3
• Polarizability: 22.924654 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Solid
• Melting Point: >200°C (dec.)

Safety Information

• Storage Condition: Refrigerator