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

• ChemBase ID: 90401
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: N1(c2ccc(cc2)OC)CCCNCC1.Cl
• Canonical SMILES: COc1ccc(cc1)N1CCNCCC1.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-15-12-5-3-11(4-6-12)14-9-2-7-13-8-10-14;/h3-6,13H,2,7-10H2,1H3;1H
• InChIKey: BMKZWZPDNPXQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(4-methoxyphenyl)-1,4-diazepane hydrochloride
• Synonyms: 1-(4-Methoxyphenyl)-1,4-diazepane hydrochloride; 4-HPA hydrochloride; 1-(4-Methoxyphenyl)homopiperazine hydrochloride 98%; 1-(4-methoxyphenyl)-1,4-diazepane hydrochloride; 4-HPA?HCl; 1-(4-Methoxyphenyl)homopiperazine monohydrochloride; 1-(4-甲氧基苯基)高哌嗪单盐酸盐

Database IDs

• CAS Number: 934992-02-6
• MDL Number: MFCD11501072
• PubChem SID: 162104747
• PubChem CID: 16119678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7505822
• LogD (pH = 7.4): -0.80972046
• Log P: 1.4476498
• Molar Refractivity: 62.5706 cm^3
• Polarizability: 23.99556 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C; 175-179°C; 177°C
• Hydrophobicity(logP): 1.654

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 98%