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886373-11-1 molecular structure
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2-(3-amino-5-bromopyridin-2-yl)acetic acid

ChemBase ID: 67530
Molecular Formular: C7H7BrN2O2
Molecular Mass: 231.04668
Monoisotopic Mass: 229.96908947
SMILES and InChIs

SMILES:
C(=O)(Cc1c(cc(cn1)Br)N)O
Canonical SMILES:
OC(=O)Cc1ncc(cc1N)Br
InChI:
InChI=1S/C7H7BrN2O2/c8-4-1-5(9)6(10-3-4)2-7(11)12/h1,3H,2,9H2,(H,11,12)
InChIKey:
RLXAYGGCRBEJQZ-UHFFFAOYSA-N

Cite this record

CBID:67530 http://www.chembase.cn/molecule-67530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-amino-5-bromopyridin-2-yl)acetic acid
IUPAC Traditional name
(3-amino-5-bromopyridin-2-yl)acetic acid
Synonyms
(3-Amino-5-bromopyridin-2-yl)acetic acid
(3-AMINO-5-BROMO-PYRIDIN-2-YL)-ACETIC ACID
CAS Number
886373-11-1
MDL Number
MFCD07375024
PubChem SID
162033265
PubChem CID
56924479

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4307423  H Acceptors
H Donor LogD (pH = 5.5) -1.8627081 
LogD (pH = 7.4) -2.7690349  Log P -0.12601312 
Molar Refractivity 47.1599 cm3 Polarizability 17.810501 Å3
Polar Surface Area 76.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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