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CAS 327092-81-9 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulphonyl)benzoic acid molecular structure lightbox
CAS RN: 327092-81-9

3-(3,4-Dihydroisoquinolin-2(1H)-ylsulphonyl)benzoic acid

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9 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260510 10mg In stock Inquiry
Batchno.20250522 1g In stock Inquiry
Batchno.20250603 250mg In stock Inquiry
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Batchno.20250527 100mg In stock Shanghai, Tianjin, Chengdu Inquiry
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  • Product code: starshine_CAS327092-81-9
  • Purity/Analytical Methods: >99.0%
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327092-81-9 / 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid

Standard CAS: 327092-81-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
327092-81-9
Multi CAS
No
Molecular Formula
C16H15NO4S
Molecular Weight
317.400000
Exact Mass
317.072179
InChI
InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)
InChIKey
ZGVIUMKHTXKKOX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.14
TPSA
74.68

LogP / Solubility

WLOGP
2.13
MLOGP
1.89
XLogP3
2.1
Consensus LogP
2.04
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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