2-methylbenzene-1-carboximidamide hydrochloride

• ChemBase ID: 241860
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: C(=N)(c1c(C)cccc1)N.Cl
• Canonical SMILES: NC(=N)c1ccccc1C.Cl
• InChI: InChI=1S/C8H10N2.ClH/c1-6-4-2-3-5-7(6)8(9)10;/h2-5H,1H3,(H3,9,10);1H
• InChIKey: USHZYUPZIKQYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 2-methylbenzenecarboximidamide hydrochloride
• Synonyms: 2-methylbenzene-1-carboximidamide hydrochloride; 2-METHYLBENZAMIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 18636-98-1
• MDL Number: MFCD04114417
• PubChem SID: 164297770
• PubChem CID: 21413664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0082561
• LogD (pH = 7.4): -1.003034
• Log P: 1.4071357
• Molar Refractivity: 52.7717 cm^3
• Polarizability: 15.795933 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 1.144

Product Information

• Purity: 95%; 98%