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CAS 1187339-06-5 5-(2-Chloro-phenyl)-2H-pyrazole-3-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 1187339-06-5

5-(2-Chloro-phenyl)-2H-pyrazole-3-carboxylic acid methyl ester

  • Product code: SSC-018672
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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 1187339-06-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1187339-06-5 / methyl 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate

methyl 5-(2-chlorophenyl)-1H-pyrazole-3-carboxylate | RefChem:816662 | 958-159-5

Standard CAS: 1187339-06-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1187339-06-5
Multi CAS
No
Molecular Formula
C11H9ClN2O2
Molecular Weight
236.650000
Exact Mass
236.035255
SMILES
COC(=O)C1=CC(=NN1)C2=CC=CC=C2Cl
InChI
InChI=1S/C11H9ClN2O2/c1-16-11(15)10-6-9(13-14-10)7-4-2-3-5-8(7)12/h2-6H,1H3,(H,13,14)
InChIKey
WYXZSFZLTLCERD-UHFFFAOYSA-N
Synonyms
methyl 5-(2-chlorophenyl)-1H-pyrazole-3-carboxylate RefChem:816662 958-159-5 methyl 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate SCHEMBL2631727

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.37
TPSA
54.98

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
2.7
Consensus LogP
2.48
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-2.38

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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