N,N'-Bis(1-methylethyl)urea

HCID 20084

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Basic information

CAS: 4128-37-4
Standard SMILES: CC(C)NC(=O)NC(C)C
InChIKey: BGRWYRAHAFMIBJ-UHFFFAOYSA-N
Molecular formula: C7H16N2O
Average molar mass: 144.21 g/mol
Monoisotopic mass: 144.12626313

Overview

structure in first source

Names & identifiers

Preferred name: N,N'-Bis(1-methylethyl)urea
IUPAC: 1,3-di(propan-2-yl)urea
English name: 1,3-diisopropylurea
Molecular formula: C7H16N2O
Molecular weight: 144.21

Names & synonyms

1,3-Diisopropylurea4128-37-4N,N'-DiisopropylureaKT3MU4Y10ZNSC-112719N,N'-BIS(1-METHYLETHYL)UREARefChem:821719223-940-5Diptocarpamidine1,3-bis(propan-2-yl)ureaUrea, N,N'-bis(1-methylethyl)-1,3-Dipropan-2-ylurea

Show more names

DIU3-diisopropylureaBosutinib Impurity 30Bosutinib Impurity 15

1,3-di(propan-2-yl)ureaN,N'-Bis(isopropyl)ureaUrea, 1,3-diisopropyl-MFCD00276304NSC 112719DTXSID6044486Diquafosol Impurity-DIUEINECS 223-940-5

Database identifiers

CAS: 4128-37-4
PubChem CID: 20084
DTXSID: DTXSID6044486
ChEMBL: CHEMBL3186988
UNII: KT3MU4Y10Z
EC Number: 223-940-5
Nikkaji: J13.290J

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 98.2

Physicochemical properties

Melting point: 185 · 185-190℃
Boiling point: 265 ℃ · 265℃
Density: 0.903 · 0.903
Flash point: 113 ℃ · 113℃
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)
form: solid
pka: 14.05 · 14.05±0.46(Predicted)
color: White
FDA UNII: 3 MU4Y10Z · KT3MU4Y10Z
EPA Substance Registry System: N,N'-Bis(isopropyl)urea (4128-37-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501
TSCA: TSCA listed
HS Code: 2924190090 · 2924190090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

tsca: TSCA listed
hs_code: 2924190090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501