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CAS 350480-53-4 5-AMinoMethyl-7-chloro-1,3-benzodioxole hydrochloride molecular structure lightbox
CAS RN: 350480-53-4

5-AMinoMethyl-7-chloro-1,3-benzodioxole hydrochloride

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250330 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS350480-53-4
  • Purity/Analytical Methods: >99.0%
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350480-53-4 / 7-chloro-N-methyl-1,3-benzodioxol-5-amine;hydrochloride

Standard CAS: 350480-53-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
350480-53-4
Multi CAS
Yes
Molecular Formula
C8H9CL2NO2
Molecular Weight
222.070000
Exact Mass
221.001034
InChI
InChI=1S/C8H8ClNO2.ClH/c1-10-5-2-6(9)8-7(3-5)11-4-12-8;/h2-3,10H,4H2,1H3;1H
InChIKey
WWTWQPXPUHUSJM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.37
TPSA
30.49

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
2.53
Consensus LogP
2.43
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-2.28

Drug-likeness / Medicinal Chemistry

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

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