1-carbamimidamido-N-(2-methylphenyl)methanimidamide

• ChemBase ID: 146634
• Molecular Formular: C9H13N5
• Molecular Mass: 191.23302
• Monoisotopic Mass: 191.11709544
• SMILES: Cc1ccccc1NC(=N)NC(=N)N
• Canonical SMILES: NC(=N)NC(=N)Nc1ccccc1C
• InChI: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)
• InChIKey: SQZCAOHYQSOZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(2-methylphenyl)methanimidamide
• IUPAC Traditional name: aliant
• Synonyms: 1-(o-Tolyl)biguanide; 1-carbamimidamido-N-(2-methylphenyl)methanimidamide; 1-邻甲苯双胍

Database IDs

• CAS Number: 93-69-6
• EC Number: 202-268-6
• MDL Number: MFCD00019731
• PubChem SID: 162240828; 24866583
• PubChem CID: 7155

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.510357
• LogD (pH = 7.4): -2.3123574
• Log P: 1.2394845
• Molar Refractivity: 77.9476 cm^3
• Polarizability: 20.637379 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C; 143-145 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Hydrophobicity(logP): 0.239

Safety Information

• RTECS: DU2800000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3C6H4NHC(=NH)NHC(=NH)NH2

DETAILS

Sigma Aldrich - 424668

Packaging
100 g in glass bottle