Basic information
- CAS
22754-37-6- Standard SMILES
CCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1- InChIKey
AKSYFXKHZGSZNB-UHFFFAOYSA-N- Molecular formula
- C9H12N2O4
- Average molar mass
- 212.2 g/mol
- Monoisotopic mass
- 212.07970687
Names & identifiers
- Preferred name
- Orotic acid butyl ester
- IUPAC
- butyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
- English name
- OROTIC ACID BUTYL ESTER
- Molecular formula
- C9H12N2O4
- Molecular weight
- 212.2
Names & synonyms
22754-37-6Orotic acid butyl esterbutyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylatebutyl 2,4-dioxo-1H-pyrimidine-6-carboxylateNSC 32774Orotic acid, butyl esterP3YMM6WL7Sbutyl 2,6-dihydroxypyrimidine-4-carboxylateCHEMBL1330091NSC32774NSC-32774n-Butyl orotate
Show more names
9-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, butyl esterbutyl orotateUNII-P3YMM6WL7SMLS001049086SCHEMBL2295495DTXSID60177303AKSYFXKHZGSZNB-UHFFFAOYSA-NHMS1609M04
Database identifiers
- CAS
22754-37-6- PubChem CID
- 73015
- DTXSID
DTXSID60177303- ChEMBL
CHEMBL1330091- UNII
- P3YMM6WL7S
- Nikkaji
- J1.606.101H
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 84.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 322
Experimental & physicochemical properties
LogP1.33
Physicochemical properties
- Melting point
- 184 °C · 184 °C
- Density
- 1.248 · 1.248±0.06 g/cm3(Predicted)
- pka
- 5.25 · 5.25±0.10(Predicted)
- FDA UNII
- 3 YMM6WL7S · P3YMM6WL7S
Chemistry & industry
Suppliers7 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
淮安嘉目生物科技有限公司0517-83187139 18205232085 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Nanjing Moldeep Biochemical Co., Ltd.+86-25-58282389 +86-17351037455 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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