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1221792-15-9 molecular structure
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4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethanol

ChemBase ID: 51042
Molecular Formular: C8H13N3O
Molecular Mass: 167.20832
Monoisotopic Mass: 167.10586205
SMILES and InChIs

SMILES:
n12nc(cc1CNCCC2)CO
Canonical SMILES:
OCc1nn2c(c1)CNCCC2
InChI:
InChI=1S/C8H13N3O/c12-6-7-4-8-5-9-2-1-3-11(8)10-7/h4,9,12H,1-3,5-6H2
InChIKey:
OMXZUACVERIOMC-UHFFFAOYSA-N

Cite this record

CBID:51042 http://www.chembase.cn/molecule-51042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethanol
IUPAC Traditional name
4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethanol
Synonyms
5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethanol
5,6,7,8-Tetrahydro-4H-pyrazolo[1,5-a][1,4]-diazepin-2-ylmethanol
(5,6,7,8-Tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methanol
2-(Hydroxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine 95+%
CAS Number
1221792-15-9
MDL Number
MFCD14584770
PubChem SID
162055805
PubChem CID
49757491

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49757491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.035059  H Acceptors
H Donor LogD (pH = 5.5) -3.7949908 
LogD (pH = 7.4) -2.1608663  Log P -0.9179872 
Molar Refractivity 57.277 cm3 Polarizability 17.682056 Å3
Polar Surface Area 50.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122 °C expand Show data source
122°C expand Show data source
Storage Warning
Corrosive expand Show data source
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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