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CAS 1032452-86-0 3-(2-chloropyriMidin-4-yl)-1-Methylindole molecular structure lightbox
CAS RN: 1032452-86-0

3-(2-chloropyriMidin-4-yl)-1-Methylindole

  • Product code: SSC-004667
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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: 25g, 100g
  • 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 1032452-86-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry
100g ＞97% 0 Out of Stock Shanghai Inquiry

1032452-86-0 / 3-(2-chloropyrimidin-4-yl)-1-methylindole

3-(2-chloropyrimidin-4-yl)-1-methyl-1H-indole | RefChem:490949 | 806-155-8

Standard CAS: 1032452-86-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1032452-86-0
Multi CAS
No
Molecular Formula
C13H10ClN3
Molecular Weight
243.690000
Exact Mass
243.056325
SMILES
CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)Cl
InChI
InChI=1S/C13H10ClN3/c1-17-8-10(9-4-2-3-5-12(9)17)11-6-7-15-13(14)16-11/h2-8H,1H3
InChIKey
IIBWXYHPBMUNJP-UHFFFAOYSA-N
Synonyms
3-(2-chloropyrimidin-4-yl)-1-methyl-1H-indole RefChem:490949 806-155-8 3-(2-chloropyrimidin-4-yl)-1-methylindole MFCD26397861

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
68.96
TPSA
30.71

LogP / Solubility

WLOGP
3.29
MLOGP
2.9
XLogP3
2.9
Consensus LogP
3.03
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87

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
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.5%): 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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