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CAS 211946-09-7 1-BENZYL-3-(CHLOROMETHYL)-1H-PYRAZOLE molecular structure lightbox
CAS RN: 211946-09-7

1-BENZYL-3-(CHLOROMETHYL)-1H-PYRAZOLE

  • Product code: SSC-101229
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 5g, 10g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 211946-09-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 3 In Stock Hong Kong Inquiry
0.25g >95% 3 In Stock Hong Kong Inquiry
5g >95% 3 In Stock Shanghai Inquiry
10g >95% 3 In Stock Beijing Inquiry
1g >95% 2 In Stock Shenzhen Inquiry

211946-09-7 / 1-benzyl-3-(chloromethyl)pyrazole

Standard CAS: 211946-09-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
211946-09-7
Multi CAS
No
Molecular Formula
C11H11ClN2
Molecular Weight
206.670000
Exact Mass
206.061076
SMILES
C1=CC=C(C=C1)CN2C=CC(=N2)CCl
InChI
InChI=1S/C11H11ClN2/c12-8-11-6-7-14(13-11)9-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKey
KRXRSWGHLHCORV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
57.33
TPSA
17.82

LogP / Solubility

WLOGP
2.67
MLOGP
2.35
XLogP3
2.3
Consensus LogP
2.44
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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