CAS RN: 1260640-87-6
7-Bromo-1,2,3,4-tetrahydro-isoquinoline-1-carboxylic acid hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260416 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1260640-87-6
- Purity/Analytical Methods: >99.0%
1260640-87-6 / 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid;hydrochloride
Basic Information
CAS
1260640-87-6
Multi CAS
No
Molecular Formula
C10H11BrClNO2
Molecular Weight
292.550000
Exact Mass
290.966170
SMILES
C1CNC(C2=C1C=CC(=C2)Br)C(=O)O.Cl
InChI
InChI=1S/C10H10BrNO2.ClH/c11-7-2-1-6-3-4-12-9(10(13)14)8(6)5-7;/h1-2,5,9,12H,3-4H2,(H,13,14);1H
InChIKey
ZUKFUSKNLNJRFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
63.47
TPSA
49.33
LogP / Solubility
WLOGP
2.14
MLOGP
1.9
XLogP3
2.14
Consensus LogP
2.06
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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