(1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride

• ChemBase ID: 104465
• Molecular Formular: C20H29ClN2O3
• Molecular Mass: 380.90886
• Monoisotopic Mass: 380.18667048
• SMILES: Cl.CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)c1ccccc1
• Canonical SMILES: CN1CCCN=C1COC(=O)C(c1ccccc1)(C1CCCCC1)O.Cl
• InChI: InChI=1S/C20H28N2O3.ClH/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17;/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3;1H
• InChIKey: WXAYTPABEADAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride
• IUPAC Traditional name: oxyphencyclimine hydrochloride; oxyphencyclimine preparation hydrochloride
• Synonyms: Oxyphencyclimine hydrochloride; OXYPHENCYCLIMINE HYDROCHLORIDE; 羟苄利明 盐酸盐

Database IDs

• CAS Number: 125-52-0
• EC Number: 204-742-8
• MDL Number: MFCD00079209
• PubChem SID: 162092741; 24898048
• PubChem CID: 66061

CALCULATED PROPERTIES

• Acid pKa: 11.534397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33849546
• LogD (pH = 7.4): 1.6232712
• Log P: 2.624536
• Molar Refractivity: 97.131 cm^3
• Polarizability: 37.893944 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: GV3030000
• 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: 98%
• Grade: analytical standard, for drug analysis

DETAILS

MP Biomedicals - 02156026

Hydrochloride
Purity: 98%

Sigma Aldrich - O7755

Biochem/physiol Actions
不可逆毒蕈碱型激动剂；产生去极化阻断剂。