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Dimethyl 1-(hydroxymethyl)-1H-pyrazole-3,4-dicarboxylate

Dimethyl 1-(hydroxymethyl)-1H-pyrazole-3,4-dicarboxylate - CAS 2171317-40-9

Catalog:	BB051412
Product Name:	Dimethyl 1-(hydroxymethyl)-1H-pyrazole-3,4-dicarboxylate
CAS:	2171317-40-9
Synonyms:	1H-Pyrazole-3,4-dicarboxylic acid, 1-(hydroxymethyl)-, 3,4-dimethyl ester

Technical Data

Computed Properties

IUPAC Name:	dimethyl 1-(hydroxymethyl)pyrazole-3,4-dicarboxylate
Molecular Weight:	214.18
Molecular Formula:	C8H10N2O5
Canonical SMILES:	COC(=O)C1=CN(N=C1C(=O)OC)CO
InChI:	InChI=1S/C8H10N2O5/c1-14-7(12)5-3-10(4-11)9-6(5)8(13)15-2/h3,11H,4H2,1-2H3
InChI Key:	DNOFQMIKBLEGOZ-UHFFFAOYSA-N
Boiling Point:	323.0±32.0°C (Predicted)
Purity:	≥95%
Density:	1.41±0.1 g/cm3 (Predicted)

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Complexity:	257
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	214.05897142
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	214.05897142
Rotatable Bond Count:	5
Topological Polar Surface Area:	90.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.4