4-carbamimidoylbenzamide hydrochloride

• ChemBase ID: 139177
• Molecular Formular: C8H10ClN3O
• Molecular Mass: 199.6375
• Monoisotopic Mass: 199.05123964
• SMILES: c1cc(ccc1C(=N)N)C(=O)N.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)C(=O)N.Cl
• InChI: InChI=1S/C8H9N3O.ClH/c9-7(10)5-1-3-6(4-2-5)8(11)12;/h1-4H,(H3,9,10)(H2,11,12);1H
• InChIKey: IYIAWOSYBLPUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamimidoylbenzamide hydrochloride
• IUPAC Traditional name: 4-carbamimidoylbenzamide hydrochloride
• Synonyms: 4-CarbaMiMidoylbenzaMide hydrochloride; 4-Amidinobenzamide hydrochloride; 4-脒基苯酰胺 盐酸盐

Database IDs

• CAS Number: 59855-11-7
• MDL Number: MFCD00013011
• Beilstein Number: 3914823
• PubChem SID: 162233425
• PubChem CID: 2724293

CALCULATED PROPERTIES

• Acid pKa: 14.33512
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.6707065
• LogD (pH = 7.4): -2.6405926
• Log P: -0.25564542
• Molar Refractivity: 56.8089 cm^3
• Polarizability: 16.860416 Å^3
• Polar Surface Area: 92.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 302-303 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Linear Formula: H2NC(=NH)C6H4CONH2·HCl

DETAILS

Sigma Aldrich - 247812

Packaging
Packaged in glass bottles