1-carbamimidamido-N-(2,6-dichlorophenyl)methanimidamide hydrochloride

• ChemBase ID: 73836
• Molecular Formular: C8H10Cl3N5
• Molecular Mass: 282.5575
• Monoisotopic Mass: 281.00017839
• SMILES: Clc1c(c(ccc1)Cl)NC(=N)NC(=N)N.Cl
• Canonical SMILES: N=C(Nc1c(Cl)cccc1Cl)NC(=N)N.Cl
• InChI: InChI=1S/C8H9Cl2N5.ClH/c9-4-2-1-3-5(10)6(4)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H
• InChIKey: PZRVKJZVIPUVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(2,6-dichlorophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(2,6-dichlorophenyl)methanimidamide hydrochloride
• Synonyms: N-(2,6-Dichlorophenyl)imidodicarbonimidic diamide hydrochloride; 1-(2,6-Dichlorophenyl)biguanide hydrochloride; 1-(2,6-Dichlorophenyl)biguanide hydrochloride; 1-(2,6-二氯苯基)双胍 盐酸盐

Database IDs

• CAS Number: 42823-15-4
• MDL Number: MFCD04038895
• PubChem SID: 162038755; 24874786
• PubChem CID: 16213867

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -1.8828275
• LogD (pH = 7.4): -0.24370436
• Log P: 1.9341525
• Molar Refractivity: 82.516 cm^3
• Polarizability: 22.72459 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-231 °C(lit.); 228-231°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 - 572209

Packaging
5 g in glass bottle