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CAS 103733-66-0 (S)-6,7-Dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrochloride molecular structure lightbox
CAS RN: 103733-66-0

(S)-6,7-Dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251031 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS103733-66-0
  • Purity/Analytical Methods: >99.0%
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103733-66-0 / (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

(s)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid | 962K79T8SA | DTXSID401161126

Standard CAS: 103733-66-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103733-66-0
Multi CAS
Yes
Molecular Formula
C12H15NO4
Molecular Weight
237.250000
Exact Mass
237.100108
SMILES
COC1=C(C=C2CN[C@@H](CC2=C1)C(=O)O)OC
InChI
InChI=1S/C12H15NO4/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2/h4-5,9,13H,3,6H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKey
BWYXEHBJIMGDEB-VIFPVBQESA-N
Synonyms
(s)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid 962K79T8SA DTXSID401161126 1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid, (3S) 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, (-)-

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.51
TPSA
67.79

LogP / Solubility

WLOGP
0.8
MLOGP
0.71
XLogP3
-1.4
Consensus LogP
0.04
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
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)
-3.6

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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