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CAS 27740-96-1 1-METHYL-6,7-DIHYDROXY-3,4-DIHYDROISOQUINOLINE MONOHYDRATE molecular structure lightbox
CAS RN: 27740-96-1

1-METHYL-6,7-DIHYDROXY-3,4-DIHYDROISOQUINOLINE MONOHYDRATE

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250320 10mg In stock Shanghai, Shandong Inquiry
Batchno.20250119 5mg In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS27740-96-1
  • Purity/Analytical Methods: >99.0%
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27740-96-1 / 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

Standard CAS: 27740-96-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
27740-96-1
Multi CAS
Yes
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
InChI
InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1
InChIKey
IBRKLUSXDYATLG-LURJTMIESA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
49.89
TPSA
52.49

LogP / Solubility

WLOGP
1.3
MLOGP
1.15
XLogP3
1
Consensus LogP
1.15
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
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)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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