[3-(1,4-diazepan-1-yl)phenyl]methanol hydrochloride

• ChemBase ID: 297830
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: c1cc(cc(c1)N1CCCNCC1)CO.Cl
• Canonical SMILES: OCc1cccc(c1)N1CCNCCC1.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c15-10-11-3-1-4-12(9-11)14-7-2-5-13-6-8-14;/h1,3-4,9,13,15H,2,5-8,10H2;1H
• InChIKey: PMWJLSGBGPPERT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1,4-diazepan-1-yl)phenyl]methanol hydrochloride
• IUPAC Traditional name: [3-(1,4-diazepan-1-yl)phenyl]methanol hydrochloride
• Synonyms: 3-HPA?HCl; 1-(3-Methoxyphenyl)homopiperazine monohydrochloride; 1-(3-甲氧基苯基)高哌嗪单盐酸盐

Database IDs

• MDL Number: MFCD16172199
• PubChem SID: 180683361
• PubChem CID: 73995240

CALCULATED PROPERTIES

• Acid pKa: 15.101194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3570688
• LogD (pH = 7.4): -1.4012977
• Log P: 0.83797127
• Molar Refractivity: 62.9233 cm^3
• Polarizability: 23.93303 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-173°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%