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CAS 807316-60-5 4-[2-(ChloroMethyl)benziMidazol-1-yl]butyl Pivalate molecular structure lightbox
CAS RN: 807316-60-5

4-[2-(ChloroMethyl)benziMidazol-1-yl]butyl Pivalate

  • Product code: SSC-189422
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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: 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 807316-60-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

807316-60-5 / 4-[2-(chloromethyl)benzimidazol-1-yl]butyl 2,2-dimethylpropanoate

Standard CAS: 807316-60-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
807316-60-5
Multi CAS
No
Molecular Formula
C17H23CLN2O2
Molecular Weight
322.800000
Exact Mass
322.144806
InChI
InChI=1S/C17H23ClN2O2/c1-17(2,3)16(21)22-11-7-6-10-20-14-9-5-4-8-13(14)19-15(20)12-18/h4-5,8-9H,6-7,10-12H2,1-3H3
InChIKey
BZVXSAXQSWSMBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
88.94
TPSA
44.12

LogP / Solubility

WLOGP
4.14
MLOGP
3.66
XLogP3
3.8
Consensus LogP
3.87
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.92
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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