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CAS 1050514-20-9 2-isopropyl-5-methoxyaniline molecular structure lightbox
CAS RN: 1050514-20-9

2-isopropyl-5-methoxyaniline

  • Product code: SSC-006834
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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 1050514-20-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1050514-20-9 / 5-methoxy-2-propan-2-ylaniline

5-methoxy-2-(propan-2-yl)aniline | RefChem:536635 | 100-667-9

Standard CAS: 1050514-20-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1050514-20-9
Multi CAS
No
Molecular Formula
C10H15NO
Molecular Weight
165.230000
Exact Mass
165.115364
SMILES
CC(C)C1=C(C=C(C=C1)OC)N
InChI
InChI=1S/C10H15NO/c1-7(2)9-5-4-8(12-3)6-10(9)11/h4-7H,11H2,1-3H3
InChIKey
WTIAXJRUKTYPOX-UHFFFAOYSA-N
Synonyms
5-methoxy-2-(propan-2-yl)aniline RefChem:536635 100-667-9 2-Isopropyl-5-methoxyaniline MFCD20701080

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.5
TPSA
35.25

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
2.3
Consensus LogP
2.27
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-2.02

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): 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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