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CAS 1198437-08-9 4-fluoro-1-methyl-1H-pyrazole-3-carboxylic acid molecular structure lightbox
CAS RN: 1198437-08-9

4-fluoro-1-methyl-1H-pyrazole-3-carboxylic acid

  • Product code: SSC-020633
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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: 0.05g, 0.1g, 0.25g, 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 1198437-08-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g ≥95% 0 Out of Stock Shenzhen Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1198437-08-9 / 4-fluoro-1-methylpyrazole-3-carboxylic acid

4-fluoro-1-methyl-1H-pyrazole-3-carboxylic acid | MFCD19231886 | 4-fluoro-1-methylpyrazole-3-carboxylic acid

Standard CAS: 1198437-08-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1198437-08-9
Multi CAS
No
Molecular Formula
C5H5FN2O2
Molecular Weight
144.100000
Exact Mass
144.033506
SMILES
CN1C=C(C(=N1)C(=O)O)F
InChI
InChI=1S/C5H5FN2O2/c1-8-2-3(6)4(7-8)5(9)10/h2H,1H3,(H,9,10)
InChIKey
VRFPXGKBXKLYQZ-UHFFFAOYSA-N
Synonyms
4-fluoro-1-methyl-1H-pyrazole-3-carboxylic acid MFCD19231886 4-fluoro-1-methylpyrazole-3-carboxylic acid SCHEMBL1431330 VRFPXGKBXKLYQZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
30.13
TPSA
55.12

LogP / Solubility

WLOGP
0.26
MLOGP
0.22
XLogP3
0.2
Consensus LogP
0.23
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.93
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.42

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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