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CAS 104338-66-1 2-Isopropyl-N-methylaniline hydrochloride molecular structure lightbox
CAS RN: 104338-66-1

2-Isopropyl-N-methylaniline hydrochloride

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250511 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20250801 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
Batchno.20251231 1g Out of stock Inquiry
Batchno.20250308 250mg In stock Shanghai, Shenzhen, Tianjin Inquiry
  • Product code: starshine_CAS104338-66-1
  • Purity/Analytical Methods: >99.0%
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104338-66-1 / N-methyl-2-propan-2-ylaniline;hydrochloride

2-Isopropyl-N-methylaniline hydrochloride | MFCD34563766 | SCHEMBL2860733

Standard CAS: 104338-66-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104338-66-1
Multi CAS
No
Molecular Formula
C10H16ClN
Molecular Weight
185.690000
Exact Mass
185.097127
SMILES
CC(C)C1=CC=CC=C1NC.Cl
InChI
InChI=1S/C10H15N.ClH/c1-8(2)9-6-4-5-7-10(9)11-3;/h4-8,11H,1-3H3;1H
InChIKey
RQVREUGPNGNOCO-UHFFFAOYSA-N
Synonyms
2-Isopropyl-N-methylaniline hydrochloride MFCD34563766 SCHEMBL2860733 2-Isopropyl-N-methylaniline HCl BS-47497

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.33
TPSA
12.03

LogP / Solubility

WLOGP
3.27
MLOGP
2.88
XLogP3
3.27
Consensus LogP
3.14
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly 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)
-1.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
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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