4-bromo-N-(2-methoxyethyl)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 239428
• Molecular Formular: C10H14BrClN2O
• Molecular Mass: 293.58796
• Monoisotopic Mass: 291.99780276
• SMILES: C(=N)(c1ccc(cc1)Br)NCCOC.Cl
• Canonical SMILES: COCCNC(=N)c1ccc(cc1)Br.Cl
• InChI: InChI=1S/C10H13BrN2O.ClH/c1-14-7-6-13-10(12)8-2-4-9(11)5-3-8;/h2-5H,6-7H2,1H3,(H2,12,13);1H
• InChIKey: MYRGAWYLRBSLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(2-methoxyethyl)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-bromo-N-(2-methoxyethyl)benzenecarboximidamide hydrochloride
• Synonyms: 4-bromo-N-(2-methoxyethyl)benzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD22578441
• PubChem SID: 164295338
• PubChem CID: 71756409

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5216438
• LogD (pH = 7.4): -0.46902242
• Log P: 1.8931009
• Molar Refractivity: 71.1714 cm^3
• Polarizability: 23.027536 Å^3
• Polar Surface Area: 45.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.444

Product Information

• Purity: 95%