1-carbamimidamido-N-(2,4-dichlorophenyl)methanimidamide hydrochloride

• ChemBase ID: 73826
• Molecular Formular: C8H10Cl3N5
• Molecular Mass: 282.5575
• Monoisotopic Mass: 281.00017839
• SMILES: N(c1c(cc(cc1)Cl)Cl)C(=N)NC(=N)N.Cl
• Canonical SMILES: NC(=N)NC(=N)Nc1ccc(cc1Cl)Cl.Cl
• InChI: InChI=1S/C8H9Cl2N5.ClH/c9-4-1-2-6(5(10)3-4)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H
• InChIKey: OSGGBIXVZCEAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(2,4-dichlorophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(2,4-dichlorophenyl)methanimidamide hydrochloride
• Synonyms: 1-(2,4-Dichlorophenyl)biguanide hydrochloride; 1-(2,4-Dichlorophenyl)biguanide hydrochloride; 1-(2,4-二氯苯基)双胍 盐酸盐

Database IDs

• CAS Number: 101252-14-6
• MDL Number: MFCD00203356
• PubChem SID: 162038745; 24882889
• PubChem CID: 16217744

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.1668913
• LogD (pH = 7.4): -0.36989933
• Log P: 1.9341525
• Molar Refractivity: 82.516 cm^3
• Polarizability: 22.709776 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259.5-263.5 °C(lit.); 259.5-263.5°C

Safety Information

• Storage Warning: Irritant/Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%
• Empirical Formula (Hill Notation): C8H9Cl2N5 · HCl