1-Methylpyrazole-4-boronic Acid - CAS 847818-55-7

Catalog:	BB037305
Product Name:	1-Methylpyrazole-4-boronic Acid
CAS:	847818-55-7
Synonyms:	(1-methyl-4-pyrazolyl)boronic acid; (1-methylpyrazol-4-yl)boronic acid

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Computed Properties

IUPAC Name:	(1-methylpyrazol-4-yl)boronic acid
Description:	1-Methylpyrazole-4-boronic Acid (CAS# 847818-55-7) is used in the synthesis of c-Met kinase inhibitor.
Molecular Weight:	125.92
Molecular Formula:	C4H7N2O2B
Canonical SMILES:	B(C1=CN(N=C1)C)(O)O
InChI:	InChI=1S/C4H7BN2O2/c1-7-3-4(2-6-7)5(8)9/h2-3,8-9H,1H3
InChI Key:	RYGOBSYXIIUFOR-UHFFFAOYSA-N
Boiling Point:	323 °C
Density:	1.23 g/cm³
MDL:	MFCD09414709
LogP:	-1.90010

Publication Number	Title	Priority Date
CN-112778294-A	5-aminoisoxazole derivative and application thereof in preparation of multi-kinase inhibitor	20210107
CN-113321645-A	5-aminoisoxazole derivative and application thereof in preparation of multi-kinase inhibitor	20210107
WO-2021210970-A1	Pyridopyrimidinone derivatives and their use as aryl hydrocarbon receptor modulators	20200417
CN-113493437-A	Compound containing benzimidazole structure and preparation method and application thereof	20200403
WO-2021196655-A1	Compound containing benzimidazole structure, preparation method therefor and application thereof	20200403

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GHS Hazard Statement:	H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	101
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	126.0600576
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	126.0600576
Rotatable Bond Count:	1
Topological Polar Surface Area:	58.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0