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

• ChemBase ID: 78597
• Molecular Formular: C13H21ClN2O3
• Molecular Mass: 288.77044
• Monoisotopic Mass: 288.12407022
• SMILES: N1(c2ccc(cc2)C(=O)O)CCCN(CC1)C.Cl.O
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cc1)C(=O)O.O.Cl
• InChI: InChI=1S/C13H18N2O2.ClH.H2O/c1-14-7-2-8-15(10-9-14)12-5-3-11(4-6-12)13(16)17;;/h3-6H,2,7-10H2,1H3,(H,16,17);1H;1H2
• InChIKey: QVHUNXKNQMMJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1,4-diazepan-1-yl)benzoic acid hydrate hydrochloride
• IUPAC Traditional name: 4-(4-methyl-1,4-diazepan-1-yl)benzoic acid hydrate hydrochloride
• Synonyms: 4-(4-Methyl-homopiperazin-1-yl)benzoic acid hydrochloride hydrate; 1-(4-Carboxyphenyl)-4-methylhomopiperazine monochloride monohydrate; 4-(4-Methyl-1,4-diazepan-1-yl)benzoic acid monohydrochloride monohydrate 95+%

Database IDs

• CAS Number: 906352-84-9
• MDL Number: MFCD08741428
• PubChem SID: 162043360
• PubChem CID: 18525908

CALCULATED PROPERTIES

• Acid pKa: 4.494953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.105372
• LogD (pH = 7.4): -1.0822304
• Log P: -1.0766451
• Molar Refractivity: 68.6583 cm^3
• Polarizability: 25.636532 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-241°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant