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CAS 175277-09-5 1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 175277-09-5

1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID

  • Product code: SSC-076907
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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: 5g
  • Available purity: ＞97%
  • 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 175277-09-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

175277-09-5 / 2-tert-butyl-5-methylpyrazole-3-carboxylic acid

Standard CAS: 175277-09-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175277-09-5
Multi CAS
No
Molecular Formula
C9H14N2O2
Molecular Weight
182.220000
Exact Mass
182.105528
SMILES
CC1=NN(C(=C1)C(=O)O)C(C)(C)C
InChI
InChI=1S/C9H14N2O2/c1-6-5-7(8(12)13)11(10-6)9(2,3)4/h5H,1-4H3,(H,12,13)
InChIKey
JZPMLZWJUMATOQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.92
TPSA
55.12

LogP / Solubility

WLOGP
1.64
MLOGP
1.45
XLogP3
1.4
Consensus LogP
1.5
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately 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)
-2.66

Drug-likeness / Medicinal Chemistry

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

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