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7364-25-2 molecular structure
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2,3-dihydro-1H-indazol-3-one

ChemBase ID: 91804
Molecular Formular: C7H6N2O
Molecular Mass: 134.13534
Monoisotopic Mass: 134.04801282
SMILES and InChIs

SMILES:
[nH]1[nH]c2c(cccc2)c1=O
Canonical SMILES:
O=c1[nH][nH]c2c1cccc2
InChI:
InChI=1S/C7H6N2O/c10-7-5-3-1-2-4-6(5)8-9-7/h1-4H,(H2,8,9,10)
InChIKey:
SWEICGMKXPNXNU-UHFFFAOYSA-N

Cite this record

CBID:91804 http://www.chembase.cn/molecule-91804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1H-indazol-3-one
IUPAC Traditional name
1,2-dihydroindazol-3-one
Synonyms
3-Hydroxy-1H-indazole
3-Indazolinone
INDAZOLINONE
3-Oxoindazoline
Indazolin-3-one
1,2-Dihydro-3H-indazol-3-one
2,3-dihydro-1H-indazol-3-one
3-羟基-1H-吲唑
3-吲唑啉酮
CAS Number
7364-25-2
EC Number
230-904-2
MDL Number
MFCD00005685
Beilstein Number
3733
PubChem SID
162078502
24880482
24895978
PubChem CID
81829

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.479183  H Acceptors
H Donor LogD (pH = 5.5) 1.6028212 
LogD (pH = 7.4) 1.6024882  Log P 1.6028434 
Molar Refractivity 38.759 cm3 Polarizability 13.576987 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
224-226°C expand Show data source
250 - 252°C expand Show data source
250-252 °C(lit.) expand Show data source
Hydrophobicity(logP)
1.529 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
rat ... Alox5(25290) expand Show data source
Purity
≥96% (CHN) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H6N2O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05203677 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - I2606 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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