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CAS 116140-19-3 1,2,3,4-TETRAHYDROISOQUINOLINE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 116140-19-3

1,2,3,4-TETRAHYDROISOQUINOLINE-4-CARBOXYLIC ACID

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251118 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS116140-19-3
  • Purity/Analytical Methods: >99.0%
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116140-19-3 / 1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid | DTXSID60578770 | RefChem:214503

Standard CAS: 116140-19-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116140-19-3
Multi CAS
Yes
Molecular Formula
C10H11NO2
Molecular Weight
177.200000
Exact Mass
177.078979
SMILES
C1C(C2=CC=CC=C2CN1)C(=O)O
InChI
InChI=1S/C10H11NO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9,11H,5-6H2,(H,12,13)
InChIKey
UZNKRPSOIPMUBF-UHFFFAOYSA-N
Synonyms
1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid DTXSID60578770 RefChem:214503 DTXCID30529537 4-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.53
TPSA
49.33

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
-1.7
Consensus LogP
0.03
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
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)
-3.12

Drug-likeness / Medicinal Chemistry

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

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