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CAS 835-40-5 3-(2-METHYL-2-NITROPROPYL)INDOLE molecular structure lightbox
CAS RN: 835-40-5

3-(2-METHYL-2-NITROPROPYL)INDOLE

  • Product code: SSC-191304
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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 835-40-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

835-40-5 / 3-(2-methyl-2-nitropropyl)-1H-indole

Standard CAS: 835-40-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
835-40-5
Multi CAS
No
Molecular Formula
C12H14N2O2
Molecular Weight
218.250000
Exact Mass
218.105528
InChI
InChI=1S/C12H14N2O2/c1-12(2,14(15)16)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,7H2,1-2H3
InChIKey
OCYGHQRIKVNSLX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.08
TPSA
58.93

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
2.9
Consensus LogP
2.7
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-2.09

Drug-likeness / Medicinal Chemistry

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

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