Basic information
- CAS
4386-39-4- Standard SMILES
CC(=O)Oc1c(C)cccc1C(=O)O- InChIKey
XRBMKGUDDJPAMH-UHFFFAOYSA-N- Molecular formula
- C10H10O4
- Average molar mass
- 194.18 g/mol
- Monoisotopic mass
- 194.0579088
Overview
CRESOPYRINE is a member of benzoic acids, a member of salicylates and a carboxylic ester.
Names & identifiers
- Preferred name
- Cresopirine
- IUPAC
- 2-acetyloxy-3-methylbenzoic acid
- English name
- 2-(Acetyloxy)-3-methylbenzoic acid
- Molecular formula
- C10H10O4
- Molecular weight
- 194.18
Names & synonyms
4386-39-42-(Acetyloxy)-3-methylbenzoic acidCresopirine2-Acetoxy-3-methylbenzoic acidCRESOPYRINE2-Acetoxy-m-toluic acidUNII-2G83E641HZ2G83E641HZEINECS 224-499-1NSC-491052,3-Cresotic acid, acetateACETYL-O-CRESOTIC ACID
Show more names
3-Methylacetylsalicylic acid3-Methyl-2-acetoxybenzoicacid2-ACETOXY-3-METHYLBENZOIC ACID 96%2(Acetyloxy)3Methylbenzoic Acid,2 (Acetyloxy) 3 Methylbenzoic Acid
AGN-357DTXSID40195964NSC 49105Benzoic acid, 2-(acetyloxy)-3-methyl-RefChem:128448DTXCID801184552-acetyloxy-3-methylbenzoic acidBenzoic acid,2-(acetyloxy)-3-methyl-
Database identifiers
- CAS
4386-39-4- PubChem CID
- 78094
- DTXSID
DTXSID40195964- ChEMBL
CHEMBL1234172- ChEBI
CHEBI:193212- UNII
- 2G83E641HZ
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 236
Experimental & physicochemical properties
Collision Cross Section
129.1 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
132.25 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 113 °C · 113 °C
- Boiling point
- 324.5 · 324.5±30.0 °C(Predicted)
- Density
- 1.245 · 1.245±0.06 g/cm3(Predicted)
- pka
- 3.55 · 3.55±0.10(Predicted)
- FDA UNII
- 2 G83E641HZ · 2G83E641HZ
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 2918290090 · 2918290090
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 Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2918290090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers19 total
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
杭州六可生物科技有限公司+86-0571-86912261 +86-15658003402 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
成都瑞欧克科技有限公司028-64353063 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
Target molecule Corp.857-239-0968 · [email protected]
爱必信（上海）生物科技有限公司13761418683 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
上海杰瑞兴生物医药科技有限公司17521512546 17721492509 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
Related reactions
2 records
Compound notes
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