Home > Compound List > Compound details
709635-25-6 molecular structure
click picture or here to close

2-{6-bromo-7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid

ChemBase ID: 310851
Molecular Formular: C8H7BrN4O3
Molecular Mass: 287.07018
Monoisotopic Mass: 285.9701521
SMILES and InChIs

SMILES:
n12c(nc(n2)CC(=O)O)nc(c(c1O)Br)C
Canonical SMILES:
OC(=O)Cc1nn2c(n1)nc(c(c2O)Br)C
InChI:
InChI=1S/C8H7BrN4O3/c1-3-6(9)7(16)13-8(10-3)11-4(12-13)2-5(14)15/h16H,2H2,1H3,(H,14,15)
InChIKey:
CAASPFVVBXJIPK-UHFFFAOYSA-N

Cite this record

CBID:310851 http://www.chembase.cn/molecule-310851.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{6-bromo-7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid
IUPAC Traditional name
{6-bromo-7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid
Synonyms
(6-bromo-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid
CAS Number
709635-25-6
MDL Number
MFCD01103634

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 5528589 external link Add to cart
Data Source Data ID Price
ChemBridge
5528589 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5270805  LogD (pH = 7.4) -3.1142976 
Log P 1.4050089  Molar Refractivity 68.0219 cm3
Polarizability 21.373056 Å3 Polar Surface Area 100.61 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle