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CAS 41406-00-2 3-Isopropoxyaniline molecular structure lightbox
CAS RN: 41406-00-2

3-Isopropoxyaniline

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Batchno.20250306 100g In stock Shanghai Inquiry
Batchno.20251007 1g In stock Shanghai, Guangdong, Hebei Inquiry
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Batchno.20250827 5g In stock Shanghai, Shandong, Hebei Inquiry
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41406-00-2 / 3-propan-2-yloxyaniline

3-(propan-2-yloxy)aniline | RefChem:496007 | 628-701-2

Standard CAS: 41406-00-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
41406-00-2
Multi CAS
Yes
Molecular Formula
C9H13NO
Molecular Weight
151.210000
Exact Mass
151.099714
SMILES
CC(C)OC1=CC=CC(=C1)N
InChI
InChI=1S/C9H13NO/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7H,10H2,1-2H3
InChIKey
QMGBIPKOKCSUCL-UHFFFAOYSA-N
Synonyms
3-(propan-2-yloxy)aniline RefChem:496007 628-701-2 3-Isopropoxyaniline 3-propan-2-yloxyaniline

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.62
TPSA
35.25

LogP / Solubility

WLOGP
2.06
MLOGP
1.8
XLogP3
1.7
Consensus LogP
1.85
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-2.18

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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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