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CAS 1128-54-7 3-METHYL-1-PHENYLPYRAZOLE molecular structure lightbox
CAS RN: 1128-54-7

3-METHYL-1-PHENYLPYRAZOLE

  • Product code: SSC-013094
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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: 10g
  • 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 1128-54-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry

1128-54-7 / 3-methyl-1-phenylpyrazole

3-Methyl-1-phenyl-1H-pyrazole | EINECS 214-438-7 | NSC 163372

Standard CAS: 1128-54-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1128-54-7
Multi CAS
Yes
Molecular Formula
C10H10N2
Molecular Weight
158.200000
Exact Mass
158.084398
SMILES
CC1=NN(C=C1)C2=CC=CC=C2
InChI
InChI=1S/C10H10N2/c1-9-7-8-12(11-9)10-5-3-2-4-6-10/h2-8H,1H3
InChIKey
RJXLUGSJEMSDPK-UHFFFAOYSA-N
Synonyms
3-Methyl-1-phenyl-1H-pyrazole EINECS 214-438-7 NSC 163372 DTXSID40150179 RefChem:503499

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
48.3
TPSA
17.82

LogP / Solubility

WLOGP
2.18
MLOGP
1.91
XLogP3
2.3
Consensus LogP
2.13
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

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 (97.8%): 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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