1-carbamimidamido-N-(3-chloro-4-fluorophenyl)methanimidamide hydrochloride

• ChemBase ID: 44250
• Molecular Formular: C8H10Cl2FN5
• Molecular Mass: 266.1029032
• Monoisotopic Mass: 265.02972893
• SMILES: c1(c(cc(cc1)NC(=N)NC(=N)N)Cl)F.Cl
• Canonical SMILES: NC(=N)NC(=N)Nc1ccc(c(c1)Cl)F.Cl
• InChI: InChI=1S/C8H9ClFN5.ClH/c9-5-3-4(1-2-6(5)10)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H
• InChIKey: DLLQSZUCBVOQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(3-chloro-4-fluorophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(3-chloro-4-fluorophenyl)methanimidamide hydrochloride
• Synonyms: 4-{[{[Amino(imino)methyl]amino}(imino)methyl] amino}-2-chloro-1-fluorobenzene hydrochloride; 1-(3-Chloro-4-fluorophenyl)biguanide hydrochloride; 4-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-2-chloro-1-fluorobenzene hydrochloride; 1-(3-Chloro-4-fluorophenyl)biguanide hydrochloride; N-(3-chloro-4-fluorophenyl)imidodicarbonimidic diamide hydrochloride; 1-(3-氯-4-氟苯基)双胍 盐酸盐

Database IDs

• MDL Number: MFCD00126332
• PubChem SID: 24879740; 162049013
• PubChem CID: 2729954

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.9395623
• LogD (pH = 7.4): -1.1372508
• Log P: 1.4728097
• Molar Refractivity: 77.9276 cm^3
• Polarizability: 20.57282 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-213 °C(lit.); 209-213°C; 215 - 217°C; 89 °C; 89-89.5°C
• Hydrophobicity(logP): 2.149

Safety Information

• Storage Warning: IRRITANT; Irritant/Hygroscopic/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: >95%; 95%; 97%
• Salt Data: HCl
• Linear Formula: ClC6H3(F)NHCNHNHCNHNH2 · xHCl

DETAILS

Sigma Aldrich - 558400

Packaging
1, 5 g in glass bottle