5-Amino-1-Boc-3-methyl-1H-pyrazole - CAS 1065204-79-6

Catalog:	BB001886
Product Name:	5-Amino-1-Boc-3-methyl-1H-pyrazole
CAS:	1065204-79-6
Synonyms:	5-amino-3-methyl-1-pyrazolecarboxylic acid tert-butyl ester; tert-butyl 5-amino-3-methylpyrazole-1-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl 5-amino-3-methylpyrazole-1-carboxylate
Description:	5-Amino-1-Boc-3-methyl-1H-pyrazole (CAS# 1065204-79-6) is a useful research chemical.
Molecular Weight:	197.23
Molecular Formula:	C9H15N3O2
Canonical SMILES:	CC1=NN(C(=C1)N)C(=O)OC(C)(C)C
InChI:	InChI=1S/C9H15N3O2/c1-6-5-7(10)12(11-6)8(13)14-9(2,3)4/h5H,10H2,1-4H3
InChI Key:	XMDRIBPTIGVLOD-UHFFFAOYSA-N
Storage:	Keep in dark place, Inert atmosphere, Room temperature
MDL:	MFCD11656647
LogP:	2.13810

Publication Number	Title	Priority Date
JP-2018090546-A	Pharmaceutical comprising heteroarylamino-3-pyrazole derivative and pharmacologically acceptable salt thereof	20161206
AU-2016319525-A1	Condensed pyrimidine compound or salt thereof	20150908
AU-2016319525-B2	Fused pyrimidine compound or salt thereof	20150908
AU-2016319525-C1	Fused pyrimidine compound or salt thereof	20150908
CA-2996682-A1	Fused pyrimidine compound or salt thereof	20150908

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	225
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	197.11642673
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	197.11642673
Rotatable Bond Count:	2
Topological Polar Surface Area:	70.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1