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

• ChemBase ID: 75857
• Molecular Formular: C13H21ClN2O3
• Molecular Mass: 288.77044
• Monoisotopic Mass: 288.12407022
• SMILES: N1(c2ccccc2C(=O)O)CCN(C)CCC1.Cl.O
• Canonical SMILES: CN1CCCN(CC1)c1ccccc1C(=O)O.O.Cl
• InChI: InChI=1S/C13H18N2O2.ClH.H2O/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;1H2
• InChIKey: AFAHTAZSQNNTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 921938-77-4
• MDL Number: MFCD09258630
• PubChem SID: 162040775
• PubChem CID: 44118780

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

Physical Property

• Melting Point: 167-173°C

Safety Information

• Storage Warning: Harmful