Basic information
- CAS
38150-27-5- Standard SMILES
Cc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1ccccc1- InChIKey
UZEKJKOIIZBJFR-UHFFFAOYSA-N- Molecular formula
- C17H14ClN3O2
- Average molar mass
- 327.8 g/mol
- Monoisotopic mass
- 327.0774544
Overview
not a hemoglobin; alprazolam metabolite; structure in first source
Names & identifiers
- Preferred name
- (5-Chloro-2-(3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl)phenyl)phenylmethanone
- IUPAC
- [5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
- English name
- 5-chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl]benzophenone
- Molecular formula
- C17H14ClN3O2
- Molecular weight
- 327.77
Names & synonyms
38150-27-5HB-Compound2-[3-(HYDROXYMETHYL)-5-METHYL-4-TRIAZOLYL]-5-CHLOROBENZOPHENONEL5ZA828Y3IDTXSID60191544[5-Chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl]phenyl]phenylmethanone2-(3-(hydroxymethyl)-5-methyl-4-triazolyl)-5-chlorobenzophenoneMethanone, (5-chloro-2-(3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl)phenyl)phenyl-Methanone, [5-chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl]phenyl]phenyl-(5-CHLORO-2-(3-(HYDROXYMETHYL)-5-METHYL-4H-1,2,4-TRIAZOL-4-YL)PHENYL)PHENYLMETHANONERefChem:403919DTXCID00114035
Show more names
Alprazolam Imputity 11Alprazolam EP Impurity BAlprazolam Impurity 2（Alprazolam EP Impurity B）5-CHLOOR-2-[3-(HYDROXYMETHYL)-5-METHYL-4H-1,2,4-TRIAZOOL-4-YL]BENZOFENON[5-Chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl]phenyl]phenyl ketone
3-methyl-4-(2-benzoyl-4-chlorophenyl)-5-hydroxymethyl-1,2,4-triazine253-805-65-CHLORO-2-[3-(HYDROXYMETHYL)-5-METHYL-4H-1,2,4-TRIAZOL-4-YL]BENZOPHENONE5-Chloro-2-(3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl)benzophenone[5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanoneEINECS 253-805-6(5-chloro-2-(3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl)phenyl)(phenyl)methanone{5-Chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl]phenyl}(phenyl)methanone
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 417
Physicochemical properties
- Melting point
- 118 · 118-120°C
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- FDA UNII
- 5 ZA828Y3I · L5ZA828Y3I
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Regulatory InformationREACH registered substance: 5-chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl]benzophenone (EC: 253-805-6)
Hazard Classes and CategoriesNot Classified
Safety data
- REACH Registrations
- Active
Chemistry & industry
Applications
UsesAn impurity of Alprazolam (A575650).
Upstream & downstream products
Upstream raw materials
Suppliers34 total
济南百隆化学有限公司[email protected] · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
济南启源生物科技有限公司18766124282; 18766124282 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
NANJING YINGWEN BIOTECHNOLOGY CO LTD+8613382787392 · [email protected]
Related reactions
1 records
Compound notes
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