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CAS 1015845-52-9 CHEMBRDG-BB 4003866 molecular structure lightbox
CAS RN: 1015845-52-9

CHEMBRDG-BB 4003866

  • Product code: SSC-002403
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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: ≥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 1015845-52-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1015845-52-9 / 1-(2-fluorophenyl)pyrazole-4-carbaldehyde

1-(2-Fluorophenyl)-1H-Pyrazole-4-Carbaldehyde | DTXSID10640779 | RefChem:223465

Standard CAS: 1015845-52-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1015845-52-9
Multi CAS
No
Molecular Formula
C10H7FN2O
Molecular Weight
190.170000
Exact Mass
190.054241
SMILES
C1=CC=C(C(=C1)N2C=C(C=N2)C=O)F
InChI
InChI=1S/C10H7FN2O/c11-9-3-1-2-4-10(9)13-6-8(7-14)5-12-13/h1-7H
InChIKey
NRBRIIOFOSVFQV-UHFFFAOYSA-N
Synonyms
1-(2-Fluorophenyl)-1H-Pyrazole-4-Carbaldehyde DTXSID10640779 RefChem:223465 DTXCID10591530 800-469-9

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.91
TPSA
34.89

LogP / Solubility

WLOGP
1.82
MLOGP
1.6
XLogP3
1.5
Consensus LogP
1.64
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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