1-(3-methyl-4-nitrophenyl)-1,4-diazepane hydrochloride

• ChemBase ID: 21996
• Molecular Formular: C12H18ClN3O2
• Molecular Mass: 271.74322
• Monoisotopic Mass: 271.10875451
• SMILES: Cl.c1(c(ccc(c1)N1CCNCCC1)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C)N1CCNCCC1.Cl
• InChI: InChI=1S/C12H17N3O2.ClH/c1-10-9-11(3-4-12(10)15(16)17)14-7-2-5-13-6-8-14;/h3-4,9,13H,2,5-8H2,1H3;1H
• InChIKey: QDDCVBUUWCHAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-4-nitrophenyl)-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(3-methyl-4-nitrophenyl)-1,4-diazepane hydrochloride
• Synonyms: 1-(3-Methyl-4-nitrophenyl)homopiperazine hydrochloride

Database IDs

• MDL Number: MFCD08692410
• PubChem SID: 160985303
• PubChem CID: 44119750

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1312214
• LogD (pH = 7.4): -0.13949259
• Log P: 2.0587265
• Molar Refractivity: 68.4733 cm^3
• Polarizability: 25.100721 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false