N-Butylurea - CAS 592-31-4

Catalog:	BB030304
Product Name:	N-Butylurea
CAS:	592-31-4
Synonyms:	butylurea

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Computed Properties

IUPAC Name:	butylurea
Description:	N-Butylurea (CAS# 592-31-4) is evaluated in a study for its sensitivity, specificity, and relative predictivity of battery of three in vitro genotoxicity tests to discriminate rodent carcinogens and non-carcinogens.
Molecular Weight:	116.16
Molecular Formula:	C5H12N2O
Canonical SMILES:	CCCCNC(=O)N
InChI:	InChI=1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
InChI Key:	CNWSQCLBDWYLAN-UHFFFAOYSA-N
Boiling Point:	179.4 ℃ at 760 mmHg
Melting Point:	205 °F
Density:	0.962 g/cm³
Solubility:	10 to 50 mg/mL at 64 °F
Appearance:	Odorless white solid.
MDL:	MFCD00007956
LogP:	1.54600
Vapor Pressure:	0.03 [mmHg]

Publication Number	Title	Priority Date
CN-112250661-A	Method for catalytically synthesizing lactide	20201118
JP-2021006485-A	Post-processing device, control method of post-processing device	20201001
CN-112094196-A	Method for preparing tert-butylamine by direct amination catalysis of isobutene	20200929
CN-212347761-U	High-efficient four butyl urea distillation purification device of preventing blockking up	20200417
CN-113495316-A	Polarizing plate and image display device using the same	20200401

PMID	Publication Date	Title	Journal
21287251	20110701	Denaturation mechanism of BSA by urea derivatives: evidence for hydrogen-bonding mode from fluorescence tools	Journal of fluorescence
20045971	20100101	Novel synthesis of ureas: application of t-butylureas	Chemical & pharmaceutical bulletin
18032054	20080215	Potent and selective small molecule NS3 serine protease inhibitors of Hepatitis C virus with dichlorocyclopropylproline as P2 residue	Bioorganic & medicinal chemistry
17061855	20061101	A supramolecular multi-block copolymer with a high propensity for alternation	Journal of the American Chemical Society
16574415	20060715	Synthesis and biological evaluation of homoserine lactone derived ureas as antagonists of bacterial quorum sensing	Bioorganic & medicinal chemistry

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	72.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	116.094963011
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	116.094963011
Rotatable Bond Count:	3
Topological Polar Surface Area:	55.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4