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CAS 1027991-91-8 5-FLUORO-1,3-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1027991-91-8

5-FLUORO-1,3-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID

  • Product code: SSC-004151
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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: 0.05g, 0.1g
  • Available purity: >95%
  • Inventory rows with stock: 1
  • 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 1027991-91-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 1 In Stock Hong Kong Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry

1027991-91-8 / 5-fluoro-1,3-dimethylpyrazole-4-carboxylic acid

5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid | DTXSID001020285 | RefChem:535649

Standard CAS: 1027991-91-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1027991-91-8
Multi CAS
No
Molecular Formula
C6H7FN2O2
Molecular Weight
158.130000
Exact Mass
158.049156
SMILES
CC1=NN(C(=C1C(=O)O)F)C
InChI
InChI=1S/C6H7FN2O2/c1-3-4(6(10)11)5(7)9(2)8-3/h1-2H3,(H,10,11)
InChIKey
HTMQNNFTTWLPIE-UHFFFAOYSA-N
Synonyms
5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid DTXSID001020285 RefChem:535649 DTXCID701478079 836-267-2

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
34.86
TPSA
55.12

LogP / Solubility

WLOGP
0.57
MLOGP
0.49
XLogP3
0.6
Consensus LogP
0.55
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
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)
-3.28

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] H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, 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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