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CAS 102735-85-3 4-CHLORO-3-(1H)INDAZOLE CARBOXALDEHYDE molecular structure lightbox
CAS RN: 102735-85-3

4-CHLORO-3-(1H)INDAZOLE CARBOXALDEHYDE

  • Product code: SSC-004068
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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 102735-85-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

102735-85-3 / 4-chloro-2H-indazole-3-carbaldehyde

4-CHLORO-1H-INDAZOLE-3-CARBALDEHYDE | RefChem:520801 | 102-511-5

Standard CAS: 102735-85-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102735-85-3
Multi CAS
No
Molecular Formula
C8H5ClN2O
Molecular Weight
180.590000
Exact Mass
180.009041
SMILES
C1=CC2=NNC(=C2C(=C1)Cl)C=O
InChI
InChI=1S/C8H5ClN2O/c9-5-2-1-3-6-8(5)7(4-12)11-10-6/h1-4H,(H,10,11)
InChIKey
INZGVVZFYFGKJE-UHFFFAOYSA-N
Synonyms
4-CHLORO-1H-INDAZOLE-3-CARBALDEHYDE RefChem:520801 102-511-5 4-Chloro-3-(1H)Indazole carboxaldehyde 4-chloro-2H-indazole-3-carbaldehyde

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.49
TPSA
45.75

LogP / Solubility

WLOGP
2.03
MLOGP
1.78
XLogP3
2
Consensus LogP
1.94
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.38

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 (100%): 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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