Basic information
- CAS
91560-28-0- Standard SMILES
Cc1cc(Nc2ccc(C(=O)O)cc2)nc(N)n1- InChIKey
ACABARVIRZLTTK-UHFFFAOYSA-N- Molecular formula
- C12H12N4O2
- Average molar mass
- 244.25 g/mol
- Monoisotopic mass
- 244.09602564
Names & identifiers
- Preferred name
- 4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
- IUPAC
- 4-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid
- English name
- 2-Amino-4-(p-carboxyanilino)-6-methylpyrimidine
- Molecular formula
- C12H12N4O2
- Molecular weight
- 244.25
Names & synonyms
91560-28-04-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid4-((2-Amino-6-methyl-4-pyrimidinyl)amino)benzoic acidRefChem:2863054-(2-Amino-6-methyl-pyrimidin-4-ylamino)-benzoic acid4-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid2-Amino-4-(p-carboxyanilino)-6-methylpyrimidine4-((2-Amino-6-methylpyrimidin-4-yl)amino)benzoic acidMLS001208862p-(2-Amino-6-methyl-4-pyrimidinylamino)benzoic acidCHEMBL1733939SCHEMBL12240493
Show more names
Benzoic acid, 4-[(2-amino-6-methyl-4-pyrimidinyl)amino]-4-(2-Amino-6-methyl-pyrimidin-4-ylamino)-benzoic acid,>95%
ACABARVIRZLTTK-UHFFFAOYSA-NDTXSID701212277HMS1676G02HMS2840I11SBB011844AKOS000111527SMR000503810ST50304473
Database identifiers
- CAS
91560-28-0- PubChem CID
- 618348
- DTXSID
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 292
Experimental & physicochemical properties
Solubility28 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 550.7 · 550.7±60.0 °C(Predicted)
- Density
- 1.411 · 1.411±0.06 g/cm3(Predicted)
- pka
- 4.09 · 4.09±0.10(Predicted)
Chemistry & industry
Suppliers2 total
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
Related reactions
2 records
Compound notes
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