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CAS 117174-70-6 4-Methoxy-2,5-diMethylaniline molecular structure lightbox
CAS RN: 117174-70-6

4-Methoxy-2,5-diMethylaniline

  • Product code: SSC-017016
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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 117174-70-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

117174-70-6 / 4-methoxy-2,5-dimethylaniline

4-methoxy-2,5-dimethylaniline | 2,5-dimethyl-4-methoxyaniline | Benzenamine, 4-methoxy-2,5-dimethyl-

Standard CAS: 117174-70-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117174-70-6
Multi CAS
No
Molecular Formula
C9H13NO
Molecular Weight
151.210000
Exact Mass
151.099714
SMILES
CC1=CC(=C(C=C1OC)C)N
InChI
InChI=1S/C9H13NO/c1-6-5-9(11-3)7(2)4-8(6)10/h4-5H,10H2,1-3H3
InChIKey
ZCKVENPXPQNFSH-UHFFFAOYSA-N
Synonyms
4-methoxy-2,5-dimethylaniline 2,5-dimethyl-4-methoxyaniline Benzenamine, 4-methoxy-2,5-dimethyl- MFCD14537874 4-methoxy-2,5-dimethyl-aniline

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.88
TPSA
35.25

LogP / Solubility

WLOGP
1.89
MLOGP
1.66
XLogP3
1.9
Consensus LogP
1.82
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-2.3

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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