1-carbamimidamido-N-(3,5-dichlorophenyl)methanimidamide hydrochloride

• ChemBase ID: 76247
• Molecular Formular: C8H10Cl3N5
• Molecular Mass: 282.5575
• Monoisotopic Mass: 281.00017839
• SMILES: N(c1cc(cc(c1)Cl)Cl)C(=N)NC(=N)N.Cl
• Canonical SMILES: N=C(Nc1cc(Cl)cc(c1)Cl)NC(=N)N.Cl
• InChI: InChI=1S/C8H9Cl2N5.ClH/c9-4-1-5(10)3-6(2-4)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H
• InChIKey: MGZOKKDDBDONAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(3,5-dichlorophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(3,5-dichlorophenyl)methanimidamide hydrochloride
• Synonyms: N-(3,5-Dichlorophenyl)imidodicarbonimidic diamide hydrochloride; 1-(3,5-Dichlorophenyl)biguanide hydrochloride; 1-(3,5-Dichlorophenyl)biguanide hydrochloride; 1-(3,5-二氯苯基)双胍 盐酸盐

Database IDs

• CAS Number: 175205-04-6
• MDL Number: MFCD00173888
• PubChem SID: 24874794; 162041154
• PubChem CID: 2729977

CALCULATED PROPERTIES

• Log P: 1.9341525
• Molar Refractivity: 82.516 cm^3
• Polarizability: 22.71415 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.3481865
• LogD (pH = 7.4): -0.5117175

PROPERTIES

Physical Property

• Melting Point: 251-255 °C(lit.)

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: 26-36/37
• 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%
• Linear Formula: Cl2C6H3NHCNHNHCNHNH2 · HCl

DETAILS

Sigma Aldrich - 572284

Packaging
1, 5 g in glass bottle