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CAS 57553-18-1 2-methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline hydrobromide molecular structure lightbox
CAS RN: 57553-18-1

2-methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline hydrobromide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260212 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS57553-18-1
  • Purity/Analytical Methods: >99.0%
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57553-18-1 / 2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide

Standard CAS: 57553-18-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57553-18-1
Multi CAS
No
Molecular Formula
BC10H14O2Rn
Molecular Weight
260.130000
Exact Mass
259.020790
InChI
InChI=1S/C10H13NO2.BrH/c1-11-3-2-7-4-9(12)10(13)5-8(7)6-11;/h4-5,12-13H,2-3,6H2,1H3;1H
InChIKey
DIOSEYVQKFBXID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.13
TPSA
43.7

LogP / Solubility

WLOGP
1.66
MLOGP
1.47
XLogP3
1.66
Consensus LogP
1.6
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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