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CAS 2412-58-0 NSC27893 molecular structure lightbox
CAS RN: 2412-58-0

NSC27893

  • Product code: SSC-117649
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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 2412-58-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2412-58-0 / 2,5-dimethyl-1H-indole

Standard CAS: 2412-58-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2412-58-0
Multi CAS
No
Molecular Formula
C10H11N
Molecular Weight
145.200000
Exact Mass
145.089149
SMILES
CC1=CC2=C(C=C1)NC(=C2)C
InChI
InChI=1S/C10H11N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5H,6-7H2,1H3
InChIKey
JZZLDIIDMFCOGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.2
H-bond donors
1
Molar refractivity
47.77
TPSA
15.79

LogP / Solubility

WLOGP
2.78
MLOGP
2.44
XLogP3
2.9
Consensus LogP
2.71
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-1.63

Drug-likeness / Medicinal Chemistry

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

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