Nafagrel hydrochloride hemihydrate
Basic information
- CAS
122956-67-6- Standard SMILES
Cl.Cl.O.O=C(O)c1ccc2c(c1)CCC(Cn1ccnc1)C2.O=C(O)c1ccc2c(c1)CCC(Cn1ccnc1)C2- InChIKey
HPUSTZZITOBRFQ-UHFFFAOYSA-N- Molecular formula
- C30H36Cl2N4O5
- Average molar mass
- 603.5 g/mol
- Monoisotopic mass
- 602.2062756
Names & identifiers
- Preferred name
- Nafagrel hydrochloride hemihydrate
- IUPAC
- bis(6-(imidazol-1-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid);hydrate;dihydrochloride
Names & synonyms
Nafagrel hydrochloride hemihydrate122956-67-67CH5E50P0DUNII-7CH5E50P0DSCHEMBL7274176DTXSID509243282-NAPHTHALENECARBOXYLIC ACID, 5,6,7,8-TETRAHYDRO-6-(1H-IMIDAZOL-1-YLMETHYL)-, HYDROCHLORIDE, HYDRATE (2:2:1)2-Naphthalenecarboxylic acid, 5,6,7,8-tetrahydro-6-(1H-imidazol-1-ylmethyl)-, monohydrochloride, hydrate (2:1)6-(1-IMIDAZOLYLMETHYL)-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBOXYLIC ACID HYDROCHLORIDE HEMIHYDRATE6-[(1H-Imidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid--hydrogen chloride--water (2/2/1)
Database identifiers
- CAS
122956-67-6- PubChem CID
- 183604
- DTXSID
DTXSID50924328- UNII
- 7CH5E50P0D
Properties
Computed structural properties
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 334
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…