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CAS 1006452-71-6 1-(4-CHLORO-BENZYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1006452-71-6

1-(4-CHLORO-BENZYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250224 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: SSC-001291
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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
  • 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 1006452-71-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1006452-71-6 / 1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylic acid

1-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid | 1-((4-chlorophenyl)methyl)-1H-pyrazole-4-carboxylic acid | RefChem:418627

Standard CAS: 1006452-71-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1006452-71-6
Multi CAS
No
Molecular Formula
C11H9ClN2O2
Molecular Weight
236.650000
Exact Mass
236.035255
SMILES
C1=CC(=CC=C1CN2C=C(C=N2)C(=O)O)Cl
InChI
InChI=1S/C11H9ClN2O2/c12-10-3-1-8(2-4-10)6-14-7-9(5-13-14)11(15)16/h1-5,7H,6H2,(H,15,16)
InChIKey
IKIIMRKHGIWFEP-UHFFFAOYSA-N
Synonyms
1-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid 1-((4-chlorophenyl)methyl)-1H-pyrazole-4-carboxylic acid RefChem:418627 981-674-1 1-(4-chlorobenzyl)-1H-pyrazole-4-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.74
TPSA
55.12

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2
Consensus LogP
2.1
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.54

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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