CAS 691-60-1 Isopropylurea (HCID 12725)

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Basic information

CAS: 691-60-1
Standard SMILES: CC(C)NC(N)=O
InChIKey: LZMATGARSSLFMQ-UHFFFAOYSA-N
Molecular formula: C4H10N2O
Average molar mass: 102.14 g/mol
Monoisotopic mass: 102.07931295

Names & identifiers

Preferred name: Isopropylurea
IUPAC: propan-2-ylurea
English name: Isopropylurea
Molecular formula: C4H10N2O
Molecular weight: 102.14

Names & synonyms

ISOPROPYLUREA1-Isopropylureapropan-2-ylureaUrea, (1-methylethyl)-N-IsopropylureaUrea, isopropyl-(1-Methylethyl)urean-(1-methylethyl)ureaUrea, N-(1-methylethyl)-EINECS 211-722-2NSC 14349BRN 1743048

Show more names

TB-2124isopropyl-urelsopropyl Urea1-propan-2-ylurea

3G2GT415DHAI3-52666NSC-14349UNII-3G2GT415DHDTXSID80610024-04-00-00521 (Beilstein Handbook Reference)RefChem:149868DTXCID3046455

Database identifiers

CAS: 691-60-1
PubChem CID: 12725
DTXSID: DTXSID8061002
UNII: 3G2GT415DH
EC Number: 211-722-2
Nikkaji: J206.004C

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 70

Physicochemical properties

Melting point: 154.25 °C · 154.25°C
Boiling point: 191.46 °C · 191.46°C (rough estimate)
Density: 1.0739 · 1.0739 (rough estimate)
refractive index: 1.4386 · 1.4386 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
pka: 14.08 · 14.08±0.46(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C4H10N2O/c1-3(2)6-4(5)7/h3H,1-2H3,(H3,5,6,7)
InChIKey: LZMATGARSSLFMQ-UHFFFAOYSA-N
SMILES: N(C(C)C)C(N)=O
EWG's Food Scores: 1 · 1
FDA UNII: 3 G2GT415DH · 3G2GT415DH
EPA Substance Registry System: Urea, (1-methylethyl)- (691-60-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

tsca: TSCA listed
hs_code: 2924190090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
Precautionary statements: P501-P270-P264-P301+P312+P330

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationUrea, N-(1-methylethyl)-: ACTIVE

Applications

UsesIsopropylurea, can be used in the synthesis of ymmetrical and unsymmetrical urea analogues having H+/K+-ATPase and anti-inflammatory activities in vitro.