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CAS 152495-61-9 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6-hydroxy-, Methyl ester molecular structure lightbox
CAS RN: 152495-61-9

3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6-hydroxy-, Methyl ester

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Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250808 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS152495-61-9
  • Purity/Analytical Methods: >99.0%
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152495-61-9 / methyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Standard CAS: 152495-61-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152495-61-9
Multi CAS
No
Molecular Formula
C11H13NO3
Molecular Weight
207.230000
Exact Mass
207.089543
SMILES
COC(=O)C1CC2=C(CN1)C=CC(=C2)O
InChI
InChI=1S/C11H13NO3/c1-15-11(14)10-5-8-4-9(13)3-2-7(8)6-12-10/h2-4,10,12-13H,5-6H2,1H3
InChIKey
UFBYZIGTTYMVBM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.45
TPSA
58.56

LogP / Solubility

WLOGP
0.58
MLOGP
0.51
XLogP3
0.9
Consensus LogP
0.66
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
Class (SILICOS-IT)
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)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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