1-(2-methylphenyl)-1,4-diazepane hydrochloride

• ChemBase ID: 90400
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: N1(c2ccccc2C)CCNCCC1.Cl
• Canonical SMILES: Cc1ccccc1N1CCNCCC1.Cl
• InChI: InChI=1S/C12H18N2.ClH/c1-11-5-2-3-6-12(11)14-9-4-7-13-8-10-14;/h2-3,5-6,13H,4,7-10H2,1H3;1H
• InChIKey: IJDZUUDKIUAHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(2-methylphenyl)-1,4-diazepane hydrochloride
• Synonyms: 1-(2-Methylphenyl)-1,4-diazepane hydrochloride; 2-MPHP hydrochloride; 1-(2-Methylphenyl)homopiperazine hydrochloride 98%; 2-MPHP?HCl; 1-(2-Methylphenyl)homopiperazine monohydrochloride; 1-(2-甲基苯基)高哌嗪单盐酸盐

Database IDs

• MDL Number: MFCD09953904
• PubChem SID: 162104770
• PubChem CID: 44119666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0781523
• LogD (pH = 7.4): -0.133362
• Log P: 2.1187425
• Molar Refractivity: 61.1486 cm^3
• Polarizability: 23.271416 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-188°C; 186°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%