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CAS 106837-44-9 2,3-DIMETHYL-5-NITROANILINE molecular structure lightbox
CAS RN: 106837-44-9

2,3-DIMETHYL-5-NITROANILINE

  • Product code: SSC-008332
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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 106837-44-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

106837-44-9 / 2,3-dimethyl-5-nitroaniline

2,3-dimethyl-5-nitroaniline | MFCD05664520 | 2,3-Dimethyl-5-nitro-aniline

Standard CAS: 106837-44-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106837-44-9
Multi CAS
No
Molecular Formula
C8H10N2O2
Molecular Weight
166.180000
Exact Mass
166.074228
SMILES
CC1=CC(=CC(=C1C)N)[N+](=O)[O-]
InChI
InChI=1S/C8H10N2O2/c1-5-3-7(10(11)12)4-8(9)6(5)2/h3-4H,9H2,1-2H3
InChIKey
RSRLXRIHUGVPDS-UHFFFAOYSA-N
Synonyms
2,3-dimethyl-5-nitroaniline MFCD05664520 2,3-Dimethyl-5-nitro-aniline 2,3-dimethyl-5-nitrophenylamine SCHEMBL1666961

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.98
TPSA
69.16

LogP / Solubility

WLOGP
1.79
MLOGP
1.57
XLogP3
1.8
Consensus LogP
1.72
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

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

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