bis(1-methyl-4-{tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene}piperidine) trihydrate hydrochloride

• ChemBase ID: 145074
• Molecular Formular: C42H49ClN2O3
• Molecular Mass: 665.30306
• Monoisotopic Mass: 664.34317112
• SMILES: CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1.CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1.O.O.O.Cl
• Canonical SMILES: CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1.CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1.O.O.O.Cl
• InChI: InChI=1S/2C21H21N.ClH.3H2O/c2*1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;;;;/h2*2-11H,12-15H2,1H3;1H;3*1H2
• InChIKey: PXCSXCDWTUPVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-methyl-4-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene}piperidine) trihydrate hydrochloride
• IUPAC Traditional name: bis(periactin) trihydrate hydrochloride
• Synonyms: 4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-piperidine hydrochloride hydrate; Cyproheptadine hydrochloride sesquihydrate; 赛庚啶 盐酸盐 倍半水合物

Database IDs

• CAS Number: 41354-29-4
• EC Number: 213-535-1
• PubChem SID: 162239284; 24856848
• PubChem CID: 71311143

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8782412
• LogD (pH = 7.4): 3.6462429
• Log P: 4.3828416
• Molar Refractivity: 105.1742 cm^3
• Polarizability: 36.445183 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 165 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C21H21N · HCl · 1.5H2O

DETAILS

Sigma Aldrich - 279072

Packaging
5 g in glass bottle
Application
Structural studies of an antihistimine1