2-(4-methyl-1,4-diazepan-1-yl)benzoic acid hydrochloride

• ChemBase ID: 101422
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: c1(c(N2CCN(CCC2)C)cccc1)C(=O)O.Cl
• Canonical SMILES: CN1CCCN(CC1)c1ccccc1C(=O)O.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c1-14-7-4-8-15(10-9-14)12-6-3-2-5-11(12)13(16)17;/h2-3,5-6H,4,7-10H2,1H3,(H,16,17);1H
• InChIKey: UCYNEWGETFFMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,4-diazepan-1-yl)benzoic acid hydrochloride
• IUPAC Traditional name: 2-(4-methyl-1,4-diazepan-1-yl)benzoic acid hydrochloride
• Synonyms: 2-(4-methylperhydro-1,4-diazepin-1-yl)benzoic acid hydrochloride 0.5 hydrate

Database IDs

• CAS Number: 921938-77-4
• MDL Number: MFCD09065004
• PubChem SID: 162087097
• PubChem CID: 24229621

CALCULATED PROPERTIES

• Acid pKa: 4.306672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0955878
• LogD (pH = 7.4): -1.0864905
• Log P: -1.0790619
• Molar Refractivity: 68.6583 cm^3
• Polarizability: 25.638577 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%