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CAS 1079652-68-8 7-Chloro-3-(chloromethyl)isoquinoline molecular structure lightbox
CAS RN: 1079652-68-8

7-Chloro-3-(chloromethyl)isoquinoline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250107 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1079652-68-8
  • Purity/Analytical Methods: >99.0%
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1079652-68-8 / 7-chloro-3-(chloromethyl)isoquinoline

7-chloro-3-(chloromethyl)isoquinoline | SCHEMBL3637489 | DWZTUNJPLVGHJO-UHFFFAOYSA-N

Standard CAS: 1079652-68-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1079652-68-8
Multi CAS
No
Molecular Formula
C10H7Cl2N
Molecular Weight
212.070000
Exact Mass
210.995555
SMILES
C1=CC(=CC2=CN=C(C=C21)CCl)Cl
InChI
InChI=1S/C10H7Cl2N/c11-5-10-4-7-1-2-9(12)3-8(7)6-13-10/h1-4,6H,5H2
InChIKey
DWZTUNJPLVGHJO-UHFFFAOYSA-N
Synonyms
7-chloro-3-(chloromethyl)isoquinoline SCHEMBL3637489 DWZTUNJPLVGHJO-UHFFFAOYSA-N MFCD24465044 7-chloranyl-3-(chloromethyl)isoquinoline

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
56.31
TPSA
12.89

LogP / Solubility

WLOGP
3.63
MLOGP
3.19
XLogP3
3.2
Consensus LogP
3.34
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.44

Drug-likeness / Medicinal Chemistry

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

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