CAS RN: 115576-98-2
2H-Benzimidazol-2-one,5-(chloromethyl)-1,3-dihydro-(9CI)
- Product code: SSC-015332
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
115576-98-2 / 5-(chloromethyl)-1,3-dihydrobenzimidazol-2-one
5-(chloromethyl)-1H-benzo[d]imidazol-2(3H)-one | 5-(Chloromethyl)benzimidazol-2(3H)-one | 5-(chloromethyl)-1,3-dihydrobenzimidazol-2-one
Basic Information
CAS
115576-98-2
Multi CAS
No
Molecular Formula
C8H7ClN2O
Molecular Weight
182.610000
Exact Mass
182.024691
SMILES
C1=CC2=C(C=C1CCl)NC(=O)N2
InChI
InChI=1S/C8H7ClN2O/c9-4-5-1-2-6-7(3-5)11-8(12)10-6/h1-3H,4H2,(H2,10,11,12)
InChIKey
IQZSACWHKCETMI-UHFFFAOYSA-N
Synonyms
5-(chloromethyl)-1H-benzo[d]imidazol-2(3H)-one
5-(Chloromethyl)benzimidazol-2(3H)-one
5-(chloromethyl)-1,3-dihydrobenzimidazol-2-one
SCHEMBL3818109
IQZSACWHKCETMI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
48.48
TPSA
48.65
LogP / Solubility
WLOGP
1.59
MLOGP
1.4
XLogP3
1
Consensus LogP
1.33
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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