1-carbamimidamido-N-(3,4-dichlorophenyl)methanimidamide hydrochloride

• ChemBase ID: 79305
• Molecular Formular: C8H10Cl3N5
• Molecular Mass: 282.5575
• Monoisotopic Mass: 281.00017839
• SMILES: N(c1cc(c(cc1)Cl)Cl)C(=N)NC(=N)N.Cl
• Canonical SMILES: NC(=N)NC(=N)Nc1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C8H9Cl2N5.ClH/c9-5-2-1-4(3-6(5)10)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H
• InChIKey: AMMSXYWPWHREDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(3,4-dichlorophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(3,4-dichlorophenyl)methanimidamide hydrochloride
• Synonyms: N-(3,4-Dichlorophenyl)imidodicarbonimidic diamide hydrochloride; 1-(3,4-Dichlorophenyl)biguanide hydrochloride; 1-(3,4-Dichlorophenyl)biguanide hydrochloride; 1-(3,4-二氯苯基)双胍 盐酸盐

Database IDs

• CAS Number: 21703-08-2
• MDL Number: MFCD00173791
• PubChem SID: 24874792; 162044068
• PubChem CID: 2730261

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.3934116
• LogD (pH = 7.4): -0.55411816
• Log P: 1.9341525
• Molar Refractivity: 82.516 cm^3
• Polarizability: 22.731041 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-228 °C(lit.); 222-228°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon
• 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%
• Linear Formula: Cl2C6H3NHC(NH)NHC(NH)NH2 · HCl

DETAILS

Sigma Aldrich - 572268

Packaging
1, 5 g in glass bottle