2-(Hydroxymethyl)pyrimidine - CAS 42839-09-8

Catalog:	BB025246
Product Name:	2-(Hydroxymethyl)pyrimidine
CAS:	42839-09-8
Synonyms:	2-pyrimidinylmethanol; pyrimidin-2-ylmethanol

Technical Data

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Computed Properties

IUPAC Name:	pyrimidin-2-ylmethanol
Description:	2-(Hydroxymethyl)pyrimidine (CAS# 42839-09-8) is a reactant used in the synthesis of avanafil, which is used to treat erectile dysfunction.
Molecular Weight:	110.11
Molecular Formula:	C5H6N2O
Canonical SMILES:	C1=CN=C(N=C1)CO
InChI:	InChI=1S/C5H6N2O/c8-4-5-6-2-1-3-7-5/h1-3,8H,4H2
InChI Key:	HZGCZRCZOMANHK-UHFFFAOYSA-N
Boiling Point:	198.2 °C at 760 mmHg
Flash Point:	73.7°C
Density:	1.227 g/cm³
MDL:	MFCD06796201
LogP:	-0.03110
Refractive Index:	1.557

Publication Number	Title	Priority Date
CN-113429410-A	Polyheterocyclic substituted pyrimidine or pyridylamine derivatives, compositions and medical uses thereof	20200323
US-2021299100-A1	Biaryl derivatives as yap/taz-tead protein-protein interaction inhibitors	20200316
WO-2021186324-A1	Biaryl derivatives as yap/taz-tead protein-protein interaction inhibitors	20200316
CN-113072486-A	Amino alcohol-boron-binaphthol complex and preparation method of optically active amino alcohol derivative using same	20200106
EP-3789378-A1	Piperidines or piperidones substituted with urea and heteroaryl	20190906

PMID	Publication Date	Title	Journal
22132339	20120101	Tuberculosis in pregnancy: a review	Journal of pregnancy
21904031	20110901	Structure of trifunctional THI20 from yeast	Acta crystallographica. Section D, Biological crystallography
21559529	20110429	Exploring metabolic pathway reconstruction and genome-wide expression profiling in Lactobacillus reuteri to define functional probiotic features	PloS one
21303556	20110209	Generation and analysis of expressed sequence tags (ESTs) for marker development in yam (Dioscorea alata L.)	BMC genomics
21234302	20110109	Thiamin (vitamin B1) biosynthesis and regulation: a rich source of antimicrobial drug targets?	International journal of biological sciences

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GHS Hazard Statement:	H227 (50%): Combustible liquid [Warning Flammable liquids]
Precautionary Statement:	P210, P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

Complexity:	61.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	110.048012819
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	110.048012819
Rotatable Bond Count:	1
Topological Polar Surface Area:	46 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.6