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821785-76-6 molecular structure
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6-[(tert-butoxy)carbonyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylic acid

ChemBase ID: 67725
Molecular Formular: C12H17N3O4
Molecular Mass: 267.28108
Monoisotopic Mass: 267.12190604
SMILES and InChIs

SMILES:
C1c2c(CCN1C(=O)OC(C)(C)C)c(n[nH]2)C(=O)O
Canonical SMILES:
O=C(N1CCc2c(C1)[nH]nc2C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-5-4-7-8(6-15)13-14-9(7)10(16)17/h4-6H2,1-3H3,(H,13,14)(H,16,17)
InChIKey:
IHDFHXCBQLIARA-UHFFFAOYSA-N

Cite this record

CBID:67725 http://www.chembase.cn/molecule-67725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[(tert-butoxy)carbonyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylic acid
IUPAC Traditional name
6-(tert-butoxycarbonyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridine-3-carboxylic acid
Synonyms
6-Boc-1,4,5,7-tetrahydropyrazolo-[3,4-c]pyridine-3-carboxylic acid
6-Boc-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylic acid
CAS Number
821785-76-6
MDL Number
MFCD10566759
PubChem SID
162033460
PubChem CID
21952852

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21952852 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1472924  H Acceptors
H Donor LogD (pH = 5.5) -1.2051605 
LogD (pH = 7.4) -2.3320901  Log P 1.1222945 
Molar Refractivity 68.0598 cm3 Polarizability 25.50664 Å3
Polar Surface Area 95.52 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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