Basic information
- CAS
89781-55-5- Standard SMILES
O=C(O)c1ccc2c(c1)C=C(n1ccnc1)CC2- InChIKey
DQEDSIVMYUUZCK-UHFFFAOYSA-N- Molecular formula
- C14H12N2O2
- Average molar mass
- 240.26 g/mol
- Monoisotopic mass
- 240.08987763
Overview
Rolafagrel is a small molecule drug. Rolafagrel has a monoisotopic molecular weight of 240.09 Da.
Names & identifiers
- Preferred name
- Rolafagrel
- IUPAC
- 7-imidazol-1-yl-5,6-dihydronaphthalene-2-carboxylic acid
- English name
- rolafagrel
- Molecular formula
- C14H12N2O2
- Molecular weight
- 240.26
Names & synonyms
Rolafagrel89781-55-5Fce 22178RolafagrelumDTXSID30237887OAH71568Y42-Naphthalenecarboxylic acid, 5,6-dihydro-7-(1H-imidazol-1-yl)-FCE-221785,6-dihydro-7-(1H-imidazol-1-yl)-2-naphthalenecarboxylic acidRefChem:179780DTXCID80160378Rolafagrel [INN]
Show more names
7-(1H-Imidazol-1-yl)-5,6-dihydronaphthalene-2-carboxylic acid
7-imidazol-1-yl-5,6-dihydronaphthalene-2-carboxylic acid2-Naphthalenecarboxylicacid, 5,6-dihydro-7-(1H-imidazol-1-yl)-5,6-Dihydro-7-imidazol-1-yl-2-naphthoic acidRolafagrelum [INN-Latin]BRN 4319596UNII-OAH71568Y4DQEDSIVMYUUZCK-UHFFFAOYSA-NROLAFAGREL [WHO-DD]
Database identifiers
- CAS
89781-55-5- PubChem CID
- 56009
- DTXSID
DTXSID30237887- ChEMBL
CHEMBL2107064- UNII
- OAH71568Y4
- Nikkaji
- J373.133B
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 367
Physicochemical properties
- Boiling point
- 481.1 · 481.1±55.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 4.05 · 4.05±0.20(Predicted)
- FDA UNII
- 71568 Y4 · OAH71568Y4
Chemistry & industry
Suppliers2 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
4 records
Compound notes
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