Basic information
- CAS
852180-74-6- Standard SMILES
O=C(O)c1cccc(-c2cncnc2)c1- InChIKey
URQRFVRGUHUTMI-UHFFFAOYSA-N- Molecular formula
- C11H8N2O2
- Average molar mass
- 200.19 g/mol
- Monoisotopic mass
- 200.0585775
Names & identifiers
- Preferred name
- 3-Pyrimidin-5-yl-benzoic acid
- IUPAC
- 3-pyrimidin-5-ylbenzoic acid
- English name
- 3-Pyrimidin-5-yl-benzoic acid
- Molecular formula
- C11H8N2O2
- Molecular weight
- 200.19
Names & synonyms
3-Pyrimidin-5-yl-benzoic acid852180-74-63-(pyrimidin-5-yl)benzoic acid3-pyrimidin-5-ylbenzoic Acid3-(5-Pyrimidinyl)benzoic acidMFCD05864810SCHEMBL9414373-(pyrimidin-5-yl)benzoicacidCHEMBL4177427DTXSID00400506AKOS00411SBB052795
Show more names
P-0173-(2-MethoxypAKOS BAR-06503-PYRIMIDIN-5-YL-BENZOIC ACID, 95+%Benzoic acid, 3-(5-pyrimidinyl)- (9CI)3-(2-Chloropyrimidin-5-yl)benzoic acid3-(2,4-Dimethoxypyrimidin-5-yl)benzoic acid3-(2-(Methylthio)pyrimidin-5-yl)benzoic acid
AKOS004117330SB39038SY109737TS-02827DB-001734ST50949586EN300-745644F039422
Database identifiers
- CAS
852180-74-6- PubChem CID
- 4187250
- DTXSID
DTXSID00400506- ChEMBL
CHEMBL4177427- Nikkaji
- J2.960.358H
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 63.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder
- color
- Off-white
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36
- Safety Statements
- 26 · 26
- HS Code
- 2933599590 · 2933599590
Safety & regulation
Safety data
- hs_code
- 2933599590
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers43 total
上海康恩博医药科技有限公司17510465506 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海晶抗生物工程有限公司021-54721350 13524668266 · [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]
菏泽博纳医药科技有限公司15865805009 · [email protected]
Related reactions
3 records
Compound notes
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