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944898-72-0 molecular structure
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1H-indazol-4-ylmethanamine

ChemBase ID: 87425
Molecular Formular: C8H9N3
Molecular Mass: 147.17716
Monoisotopic Mass: 147.0796473
SMILES and InChIs

SMILES:
n1cc2c(cccc2[nH]1)CN
Canonical SMILES:
NCc1cccc2c1cn[nH]2
InChI:
InChI=1S/C8H9N3/c9-4-6-2-1-3-8-7(6)5-10-11-8/h1-3,5H,4,9H2,(H,10,11)
InChIKey:
YGHPLKICZRUACI-UHFFFAOYSA-N

Cite this record

CBID:87425 http://www.chembase.cn/molecule-87425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-indazol-4-ylmethanamine
(1H-indazol-4-yl)methanamine
IUPAC Traditional name
1H-indazol-4-ylmethanamine
Synonyms
(1H-Indazol-4-yl)methylamine
4-(Aminomethyl)-1H-indazole
(1H-Indazol-4-yl)methanamine
CAS Number
944898-72-0
MDL Number
MFCD10696781
PubChem SID
162074508
PubChem CID
44119277

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.022319  H Acceptors
H Donor LogD (pH = 5.5) -2.5750265 
LogD (pH = 7.4) -1.717399  Log P 0.42207614 
Molar Refractivity 44.5465 cm3 Polarizability 18.053673 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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