CAS RN: 1638668-14-0
METHYL (3R)-5-BROMO-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLATE HCL
- Product code: SSC-071251
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1638668-14-0 / methyl (3R)-5-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
Basic Information
CAS
1638668-14-0
Multi CAS
No
Molecular Formula
C11H13BrClNO2
Molecular Weight
306.580000
Exact Mass
304.981820
SMILES
COC(=O)[C@H]1CC2=C(CN1)C=CC=C2Br.Cl
InChI
InChI=1S/C11H12BrNO2.ClH/c1-15-11(14)10-5-8-7(6-13-10)3-2-4-9(8)12;/h2-4,10,13H,5-6H2,1H3;1H/t10-;/m1./s1
InChIKey
IJLORLGDTCOFRU-HNCPQSOCSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.74
TPSA
38.33
LogP / Solubility
WLOGP
2.06
MLOGP
1.82
XLogP3
2.06
Consensus LogP
1.98
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
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
Leadlikeness
Yes
Synthetic Accessibility
2
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