CAS RN: 1253654-65-7
1-Bromo-4-hydroxy-5,6,7,8-tetrahydro-naphthalene-2-carboxylic acid methyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260512 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1253654-65-7
- Purity/Analytical Methods: >99.0%
1253654-65-7 / methyl 1-bromo-4-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
Basic Information
CAS
1253654-65-7
Multi CAS
No
Molecular Formula
C12H13BrO3
Molecular Weight
285.130000
Exact Mass
284.004810
SMILES
COC(=O)C1=CC(=C2CCCCC2=C1Br)O
InChI
InChI=1S/C12H13BrO3/c1-16-12(15)9-6-10(14)7-4-2-3-5-8(7)11(9)13/h6,14H,2-5H2,1H3
InChIKey
GPBUOGKTUHSZDN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.79
TPSA
46.53
LogP / Solubility
WLOGP
2.82
MLOGP
2.49
XLogP3
3.5
Consensus LogP
2.94
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly 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)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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