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CAS 14678-93-4 5-AMINO-1-(4-METHYLPHENYL)-1H-PYRAZOLE-& molecular structure lightbox
CAS RN: 14678-93-4

5-AMINO-1-(4-METHYLPHENYL)-1H-PYRAZOLE-&

  • Product code: SSC-057718
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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: ＞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 14678-93-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

14678-93-4 / 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylic acid

Standard CAS: 14678-93-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14678-93-4
Multi CAS
No
Molecular Formula
C11H11N3O2
Molecular Weight
217.220000
Exact Mass
217.085127
SMILES
CC1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)N
InChI
InChI=1S/C11H11N3O2/c1-7-2-4-8(5-3-7)14-10(12)9(6-13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16)
InChIKey
APMQYFHSZSHAOC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.67
TPSA
81.14

LogP / Solubility

WLOGP
1.46
MLOGP
1.29
XLogP3
2
Consensus LogP
1.58
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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