12-chloro-3-methyl-9-(2H5)phenyl-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene

• ChemBase ID: 156497
• Molecular Formular: C17H13ClN4
• Molecular Mass: 308.76492
• Monoisotopic Mass: 308.08287412
• SMILES: c1ccc(cc1)C1=NCc2nnc(n2c2c1cc(cc2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1
• InChI: InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
• InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-3-methyl-9-(^2H₅)phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaene
• IUPAC Traditional name: 12-chloro-3-methyl-9-(^2H₅)phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaene
• Synonyms: 8-Chloro-1-methyl-6-(phenyl-d5)-4H-(1,2,4)triazolo[4,3-a][1,4]benzodiazepine; Alprazolam-d5; 1-甲基-6-苯基-8-氯-4H-s-三氮唑并[4,3-a][1,4]苯并二氮杂卓; 阿普唑仑-d5

Database IDs

• CAS Number: 125229-61-0
• MDL Number: MFCD00078900
• PubChem SID: 24891103; 162250635
• PubChem CID: 45358907

CALCULATED PROPERTIES

• Acid pKa: 18.299637
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2350945
• LogD (pH = 7.4): 2.3720427
• Log P: 2.3741
• Molar Refractivity: 98.879 cm^3
• Polarizability: 33.424263 Å^3
• Polar Surface Area: 43.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 22-36/37/39
• 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
• Drug Control: USDEA Schedule IV; Home Office Schedule 4.1; psychotrope; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Grade: analytical standard, for drug analysis
• Isotopic Purity: 98 atom % D
• Linear Formula: C17H8D5N4Cl