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CAS 91561-99-8 N,N-bis(2-chloroethyl)-4-methoxyBenzenemethanamine molecular structure lightbox
CAS RN: 91561-99-8

N,N-bis(2-chloroethyl)-4-methoxyBenzenemethanamine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251003 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS91561-99-8
  • Purity/Analytical Methods: >99.0%
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91561-99-8 / 2-chloro-N-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]ethanamine

Standard CAS: 91561-99-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
91561-99-8
Multi CAS
No
Molecular Formula
C12H17CL2NO
Molecular Weight
262.170000
Exact Mass
261.068720
InChI
InChI=1S/C12H17Cl2NO/c1-16-12-4-2-11(3-5-12)10-15(8-6-13)9-7-14/h2-5H,6-10H2,1H3
InChIKey
XVEHBTQWYNXBED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
69.71
TPSA
12.47

LogP / Solubility

WLOGP
2.97
MLOGP
2.63
XLogP3
2.9
Consensus LogP
2.83
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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