1-(3-methylphenyl)-1,4-diazepane hydrochloride

• ChemBase ID: 297801
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: Cc1cccc(c1)N1CCCNCC1.Cl
• Canonical SMILES: Cc1cccc(c1)N1CCNCCC1.Cl
• InChI: InChI=1S/C12H18N2.ClH/c1-11-4-2-5-12(10-11)14-8-3-6-13-7-9-14;/h2,4-5,10,13H,3,6-9H2,1H3;1H
• InChIKey: VILFPEXOQKMNHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(3-methylphenyl)-1,4-diazepane hydrochloride
• Synonyms: 3-MPHP?HCl; 1-(3-Methylphenyl)homopiperazine monohydrochloride; 1-(3-甲基苯基)高哌嗪单盐酸盐

Database IDs

• CAS Number: 934991-97-6
• MDL Number: MFCD08436120
• PubChem SID: 180683332
• PubChem CID: 16119675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0775229
• LogD (pH = 7.4): -0.12815773
• Log P: 2.1187425
• Molar Refractivity: 61.1486 cm^3
• Polarizability: 23.27134 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%