3-Cinnolinecarboxylic acid, 4-amino-6,7-dimethyl-, hydrate
Basic information
- CAS
161373-42-8- Standard SMILES
Cc1cc2nnc(C(=O)O)c(N)c2cc1C- InChIKey
QVHURDLSHVYKIZ-UHFFFAOYSA-N- Molecular formula
- C11H11N3O2
- Average molar mass
- 217.22 g/mol
- Monoisotopic mass
- 217.0851266
Names & identifiers
- Preferred name
- 3-Cinnolinecarboxylic acid, 4-amino-6,7-dimethyl-, hydrate
- IUPAC
- 4-amino-6,7-dimethylcinnoline-3-carboxylic acid
- English name
- 3-Cinnolinecarboxylic acid, 4-amino-6,7-dimethyl-, hydrate
- Molecular formula
- C11H11N3O2
- Molecular weight
- 217.22
Names & synonyms
161373-42-83-Cinnolinecarboxylic acid, 4-amino-6,7-dimethyl-, hydrate4-Amino-6,7-dimethyl-3-cinnolinecarboxylic acid hydrateDTXSID60167128RefChem:278676DTXCID30896194-amino-6,7-dimethylcinnoline-3-carboxylic acidReaxys ID: 71323413-Cinnolinecarboxylic acid, 4-amino-6,7-dimethyl-
Database identifiers
- CAS
161373-42-8- PubChem CID
- 3074773
- DTXSID
DTXSID60167128- Nikkaji
- J625.726G
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 89.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Boiling point
- 450 · 450.0±55.0 °C(Predicted)
- Density
- 1.38 · 1.380±0.06 g/cm3(Predicted)
- pka
- 2.5 · 2.50±0.30(Predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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