1-carbamimidamido-N-[4-(trifluoromethoxy)phenyl]methanimidamide hydrochloride

• ChemBase ID: 99797
• Molecular Formular: C9H11ClF3N5O
• Molecular Mass: 297.6647496
• Monoisotopic Mass: 297.06042234
• SMILES: N(c1ccc(cc1)OC(F)(F)F)C(=N)NC(=N)N.Cl
• Canonical SMILES: N=C(Nc1ccc(cc1)OC(F)(F)F)NC(=N)N.Cl
• InChI: InChI=1S/C9H10F3N5O.ClH/c10-9(11,12)18-6-3-1-5(2-4-6)16-8(15)17-7(13)14;/h1-4H,(H6,13,14,15,16,17);1H
• InChIKey: VAWGZGSCMHDUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-[4-(trifluoromethoxy)phenyl]methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-[4-(trifluoromethoxy)phenyl]methanimidamide hydrochloride
• Synonyms: 1-[4-(Trifluoromethoxy)phenyl]biguanide hydrochloride; 1-[4-(Trifluoromethoxy)phenyl]biguanide hydrochloride; 1-[4-(三氟甲氧基)苯基]双胍 盐酸盐

Database IDs

• CAS Number: 42823-09-6
• MDL Number: MFCD01569536
• PubChem SID: 24880303; 162086045
• PubChem CID: 16217227

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.355559
• LogD (pH = 7.4): -0.6205863
• Log P: 2.1571746
• Molar Refractivity: 75.9767 cm^3
• Polarizability: 20.920788 Å^3
• Polar Surface Area: 107.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-212 °C(lit.); 212-213°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CF3OC6H4NHC(=NH)NHC(=NH)NH2 ·HCl

DETAILS

Sigma Aldrich - 566500

Packaging
1, 5 g in glass bottle