CAS RN: 1053656-29-3
2-benzyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260427 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1053656-29-3
- Purity/Analytical Methods: >99.0%
1053656-29-3 / 2-benzyl-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
2-Benzyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid | 2-benzyl-3,4-dihydro-1H-isoquinoline-8-carboxylic acid | MFCD09999260
Basic Information
CAS
1053656-29-3
Multi CAS
No
Molecular Formula
C17H17NO2
Molecular Weight
267.320000
Exact Mass
267.125929
SMILES
C1CN(CC2=C1C=CC=C2C(=O)O)CC3=CC=CC=C3
InChI
InChI=1S/C17H17NO2/c19-17(20)15-8-4-7-14-9-10-18(12-16(14)15)11-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,19,20)
InChIKey
GUQLZRGVJWNFOR-UHFFFAOYSA-N
Synonyms
2-Benzyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
2-benzyl-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
MFCD09999260
SCHEMBL27959646
SCHEMBL29870452
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
77.66
TPSA
40.54
LogP / Solubility
WLOGP
2.94
MLOGP
2.6
XLogP3
0.5
Consensus LogP
2.01
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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