beta-Alanine, N-(7,8-dihydro-7,7-dimethyl-4-methoxy-6H-pyrimido(4,5-b)(1,4)benzothiazin-9-yl)-, monohydrobromide
Basic information
- CAS
102688-89-1- Standard SMILES
Br.COc1ncnc2c1NC1=C(S2)C(=NCCC(=O)O)CC(C)(C)C1- InChIKey
GKGZOWVNYHPPSX-UHFFFAOYSA-N- Molecular formula
- C16H21BrN4O3S
- Average molar mass
- 429.3 g/mol
- Monoisotopic mass
- 428.05177
Names & identifiers
- Preferred name
- beta-Alanine, N-(7,8-dihydro-7,7-dimethyl-4-methoxy-6H-pyrimido(4,5-b)(1,4)benzothiazin-9-yl)-, monohydrobromide
- IUPAC
- 3-[(4-methoxy-7,7-dimethyl-6,8-dihydro-5H-pyrimido[4,5-b][1,4]benzothiazin-9-ylidene)amino]propanoic acid;hydrobromide
Names & synonyms
102688-89-1beta-Alanine, N-(7,8-dihydro-7,7-dimethyl-4-methoxy-6H-pyrimido(4,5-b)(1,4)benzothiazin-9-yl)-, monohydrobromideSMR000145161MLS0005512343-((4-methoxy-7,7-dimethyl-7,8-dihydro-6H-benzo[b]pyrimido[5,4-e][1,4]thiazin-9-yl)amino)propanoic acid hydrobromide3-(4-Methoxy-6,6-dimethyl-6,7-dihydro-5H-9-thia-1,3,10-triaza-anthracen-8-ylamino)-propionic acidCHEMBL1494725DTXSID50145455AKOS0305166403-[(4-methoxy-7,7-dimethyl-6,8-dihydro-5H-pyrimido[4,5-b][1,4]benzothiazin-9-ylidene)amino]propanoic acid;hydrobromideN-(4-Methoxy-7,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]benzothiazin-9-yl)-beta-alanine--hydrogen bromide (1/1)
Database identifiers
- CAS
102688-89-1- PubChem CID
- 135437896
- DTXSID
DTXSID50145455- ChEMBL
CHEMBL1494725
Properties
Computed structural properties
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 576
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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