1,1-diphenyl-4-(piperidin-1-yl)butan-1-ol hydrochloride

• ChemBase ID: 103217
• Molecular Formular: C21H28ClNO
• Molecular Mass: 345.90612
• Monoisotopic Mass: 345.1859422
• SMILES: Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(c1ccccc1)(c1ccccc1)CCCN1CCCCC1.Cl
• InChI: InChI=1S/C21H27NO.ClH/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22;/h1-2,4-7,11-14,23H,3,8-10,15-18H2;1H
• InChIKey: AVZIYZHXZAYGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diphenyl-4-(piperidin-1-yl)butan-1-ol hydrochloride
• IUPAC Traditional name: diphenidol hydrochloride
• Synonyms: Diphenidol hydrochloride; 1,1-diphenyl-4-(piperidin-1-yl)butan-1-ol hydrochloride; α, α-Diphenyl-1-piperidine butanol; 1,1-Diphenyl-4-piperidino-1-butanol; Difenidol; DIPHENIDOL; 1,1-二苯基-4-(1-哌啶基)-1-丁醇; 戴芬逸多; 地芬尼多 盐酸盐

Database IDs

• CAS Number: 3254-89-5
• EC Number: 221-850-0
• MDL Number: MFCD00151479
• PubChem SID: 162090851
• PubChem CID: 66266

CALCULATED PROPERTIES

• Acid pKa: 13.398821
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9203477
• LogD (pH = 7.4): 2.3909268
• Log P: 4.2215185
• Molar Refractivity: 96.9184 cm^3
• Polarizability: 37.97322 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-214°C
• Hydrophobicity(logP): 4.067

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: TM4970500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; R:22
• Safety Statements: 36; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%

DETAILS

MP Biomedicals - 02150969

Hydrochloride
m.p. 214-221°C
White crystalline powder
pH 5.0-6.0