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CAS 1369071-17-9 Isoquinoline, 1-chloro-6-(2-methylpropyl)- molecular structure lightbox
CAS RN: 1369071-17-9

Isoquinoline, 1-chloro-6-(2-methylpropyl)-

  • Product code: SSC-046237
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1369071-17-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Beijing Inquiry
0.25g ≥95% 5 In Stock Beijing Inquiry
1g ≥95% 5 In Stock Shenzhen Inquiry
5g ≥95% 5 In Stock Hong Kong Inquiry

1369071-17-9 / 1-chloro-6-(2-methylpropyl)isoquinoline

Standard CAS: 1369071-17-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1369071-17-9
Multi CAS
No
Molecular Formula
C13H14ClN
Molecular Weight
219.710000
Exact Mass
219.081477
SMILES
CC(C)CC1=CC2=C(C=C1)C(=NC=C2)Cl
InChI
InChI=1S/C13H14ClN/c1-9(2)7-10-3-4-12-11(8-10)5-6-15-13(12)14/h3-6,8-9H,7H2,1-2H3
InChIKey
LOQKJPDNDUYUAT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
65.3
TPSA
12.89

LogP / Solubility

WLOGP
4.09
MLOGP
3.6
XLogP3
4.7
Consensus LogP
4.13
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.16

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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