1-(4-methylphenyl)-1,4-diazepane hydrochloride

• ChemBase ID: 297829
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: Cc1ccc(cc1)N1CCCNCC1.Cl
• Canonical SMILES: Cc1ccc(cc1)N1CCNCCC1.Cl
• InChI: InChI=1S/C12H18N2.ClH/c1-11-3-5-12(6-4-11)14-9-2-7-13-8-10-14;/h3-6,13H,2,7-10H2,1H3;1H
• InChIKey: WOAJKNSSUFZJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(4-methylphenyl)-1,4-diazepane hydrochloride
• Synonyms: 4-MPHP?HCl; 1-(4-Methylphenyl)homopiperazine monohydrochloride; 1-(4-甲基苯基)高哌嗪单盐酸盐

Database IDs

• MDL Number: MFCD16172201
• PubChem SID: 180683360
• PubChem CID: 73012334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0787998
• LogD (pH = 7.4): -0.13563968
• Log P: 2.1187425
• Molar Refractivity: 61.1486 cm^3
• Polarizability: 23.270462 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-181°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%