3-methoxybenzene-1-carboximidamide hydrochloride

• ChemBase ID: 66362
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: C(=N)(c1cc(ccc1)OC)N.Cl
• Canonical SMILES: COc1cccc(c1)C(=N)N.Cl
• InChI: InChI=1S/C8H10N2O.ClH/c1-11-7-4-2-3-6(5-7)8(9)10;/h2-5H,1H3,(H3,9,10);1H
• InChIKey: YDBIEYOHXLUHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-methoxybenzenecarboximidamide hydrochloride
• Synonyms: 3-Methoxybenzamidine hydrochloride; 3-methoxybenzene-1-carboximidamide hydrochloride

Database IDs

• CAS Number: 26113-44-0
• MDL Number: MFCD04114430
• PubChem SID: 162032100
• PubChem CID: 12456161

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6791735
• LogD (pH = 7.4): -1.6605778
• Log P: 0.73604304
• Molar Refractivity: 54.1937 cm^3
• Polarizability: 16.534853 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.707

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%