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197507-55-4 molecular structure
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8-bromo-1,6-naphthyridine-2-carboxylic acid

ChemBase ID: 12252
Molecular Formular: C9H5BrN2O2
Molecular Mass: 253.0522
Monoisotopic Mass: 251.95343941
SMILES and InChIs

SMILES:
n1c(ccc2cncc(c12)Br)C(=O)O
Canonical SMILES:
OC(=O)c1ccc2c(n1)c(Br)cnc2
InChI:
InChI=1S/C9H5BrN2O2/c10-6-4-11-3-5-1-2-7(9(13)14)12-8(5)6/h1-4H,(H,13,14)
InChIKey:
ISJKXVUODLFGIU-UHFFFAOYSA-N

Cite this record

CBID:12252 http://www.chembase.cn/molecule-12252.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-bromo-1,6-naphthyridine-2-carboxylic acid
IUPAC Traditional name
8-bromo-1,6-naphthyridine-2-carboxylic acid
Synonyms
8-Bromo-1,6-naphthyridine-2-carboxylic acid
CAS Number
197507-55-4
MDL Number
MFCD04037919
PubChem SID
160975559
PubChem CID
2761050

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.649846  H Acceptors
H Donor LogD (pH = 5.5) -0.15884776 
LogD (pH = 7.4) -1.6134114  Log P 1.5238465 
Molar Refractivity 52.3294 cm3 Polarizability 21.240963 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220°C(dec) expand Show data source
220(dec.)°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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