CAS 52099-72-6 1,3-Dihydro-1-(1-methylvinyl)-2H-benzimidazol-2-one (HCID 100278)

Substructure search Find similar structures

Basic information

CAS: 52099-72-6
Standard SMILES: C=C(C)n1c(=O)[nH]c2ccccc21
InChIKey: XFASJWLBXHWUMW-UHFFFAOYSA-N
Molecular formula: C10H10N2O
Average molar mass: 174.2 g/mol
Monoisotopic mass: 174.07931295

Names & identifiers

Preferred name: 1,3-Dihydro-1-(1-methylvinyl)-2H-benzimidazol-2-one
IUPAC: 3-prop-1-en-2-yl-1H-benzimidazol-2-one
English name: 1-Isopropenyl-2-benzimidazolidinone
Molecular formula: C10H10N2O
Molecular weight: 174.2

Names & synonyms

1,3-Dihydro-1-(1-methylvinyl)-2H-benzimidazol-2-oneEINECS 257-661-5DTXSID90200092NSC 280600RefChem:414428DTXCID90122583257-661-552099-72-61-(prop-1-en-2-yl)-1H-benzo[d]imidazol-2(3H)-one1-Isopropenyl-2-benzimidazolidinone1-isopropenyl-2-benzimidazolone1-(2-Propenyl)-2-benzimidazolidinone

Show more names

IFLAB-BB F0451-0304TIMTEC-BB SBB006406ISOPROPENYL-BENZIMIDFlibanserin Impurity 10Domperidone Impurity 22Domperidone Impurity 33ISOPROPENYL-BENZIMIDAZOLIDINONE-22-BENZIMIDAZOLINONE,1-ISOPROPENYL

1,3-Dihydro-1-(1-methylethenyl)-2H-benzimidazole-2-one3-prop-1-en-2-yl-1H-benzimidazol-2-oneMFCD002182531-isopropenyl-1,3-dihydro-2H-1,3-benzimidazol-2-one1-(prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one2H-Benzimidazol-2-one, 1,3-dihydro-1-(1-methylethenyl)-N-Isopropenyl-2-benzimidazolone1-Isopropenyl-1,3-dihydro-benzoimidazol-2-one

Database identifiers

CAS: 52099-72-6

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 32.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 249

Physicochemical properties

Melting point: 120 · 120-124 °C
Boiling point: 305.17 °C · 305.17°C (rough estimate)
Density: 1.1455 · 1.1455 (rough estimate)
refractive index: 1.63 · 1.6300 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 11.72 · 11.72±0.30(Predicted)
form: Crystalline Powder
color: White to slightly cream
BRN: 140587 · 140587
InChI: InChI=1S/C10H10N2O/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)13/h3-6H,1H2,2H3,(H,11,13)
InChIKey: XFASJWLBXHWUMW-UHFFFAOYSA-N
SMILES: C1(=O)N(C(C)=C)C2=CC=CC=C2N1
CAS DataBase Reference: 52099 · 52099-72-6(CAS DataBase Reference)
FDA UNII: 63 KF82QK · ZD63KF82QK

Safety & regulation

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 2810 6.1/PG 3
hs_code: 29339980
risk_code: 22-25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn,T
safety_code: 22-24/25-45
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Inactive
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310

Chemistry & industry

Applications

Uses1-Isopropenyl-2-benzimidazolidinone serves as a precursor in the synthesis of lead compounds that are evaluated against TPC-806 in human chymase enzyme assays[6].