Basic information
- CAS
1035840-25-5- Standard SMILES
Clc1ccc2nc(N3CCCNCC3)oc2c1- InChIKey
UOYWZGNXQWELDK-UHFFFAOYSA-N- Molecular formula
- C12H14ClN3O
- Average molar mass
- 251.71 g/mol
- Monoisotopic mass
- 251.0825398
Names & identifiers
- Preferred name
- 6-Chloro-2-(1,4-diazepan-1-yl)-1,3-benzoxazole
- IUPAC
- 6-chloro-2-(1,4-diazepan-1-yl)-1,3-benzoxazole
- English name
- 6-chloro-2-(1,4-diazepan-1-yl)-1,3-benzoxazole
- Molecular formula
- C12H14ClN3O
- Molecular weight
- 251.71
Names & synonyms
6-chloro-2-(1,4-diazepan-1-yl)-1,3-benzoxazole1035840-25-56-chloro-2-(1,4-diazepan-1-yl)benzo[d]oxazoleMFCD097016326-chloro-2-(1,4-diazaperhydroepinyl)benzoxazoleSCHEMBL3072495SCHEMBL3088134DTXSID00649190ALBB-003836SBB025078STK502731AKOS000321659
Show more names
Benzoxazole, 6-chloro-2-(hexahydro-1H-1,4-diazepin-1-yl)-
LS-01341ST092982DB-359361CS-0271946EN300-231520H23090
Database identifiers
- CAS
1035840-25-5- PubChem CID
- 25219085
- DTXSID
DTXSID00649190
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 41.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 266
Physicochemical properties
- Boiling point
- 391.3 · 391.3±52.0 °C(Predicted)
- Density
- 1.274 · 1.274±0.06 g/cm3(Predicted)
- pka
- 10.11 · 10.11±0.20(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers1 total
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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