CAS RN: 1612-65-3
Isoquinoline, 1,2,3,4-tetrahydro-2-methyl-
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1612-65-3
- Purity/Analytical Methods: >99.0%
1612-65-3 / 2-methyl-3,4-dihydro-1H-isoquinoline
Basic Information
CAS
1612-65-3
Multi CAS
No
Molecular Formula
C10H13N
Molecular Weight
147.220000
Exact Mass
147.104799
SMILES
CN1CCC2=CC=CC=C2C1
InChI
InChI=1S/C10H13N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,6-8H2,1H3
InChIKey
KYXSVGVQGFPNRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
1
Molar refractivity
46.48
TPSA
3.24
LogP / Solubility
WLOGP
1.67
MLOGP
1.47
XLogP3
1.8
Consensus LogP
1.65
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately 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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS1613-88-3
- Purity/Analytical method: >99.0%
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