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CAS 1394041-95-2 7-Bromo-5-fluoro-1,2,3,4-tetrahydro-isoquinoline hydrochloride molecular structure lightbox
CAS RN: 1394041-95-2

7-Bromo-5-fluoro-1,2,3,4-tetrahydro-isoquinoline hydrochloride

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250923 100mg In stock Shanghai Inquiry
Batchno.20250913 1g In stock Shanghai Inquiry
Batchno.20250330 250mg In stock Shanghai Inquiry
Batchno.20260116 50mg In stock Shanghai Inquiry
Batchno.20260327 50mg / 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1394041-95-2
  • Purity/Analytical Methods: >99.0%
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1394041-95-2 / 7-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride

Standard CAS: 1394041-95-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1394041-95-2
Multi CAS
No
Molecular Formula
C9H10BrClFN
Molecular Weight
266.540000
Exact Mass
264.966920
SMILES
C1CNCC2=C1C(=CC(=C2)Br)F.Cl
InChI
InChI=1S/C9H9BrFN.ClH/c10-7-3-6-5-12-2-1-8(6)9(11)4-7;/h3-4,12H,1-2,5H2;1H
InChIKey
PQPDPAVGKHGJNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.76
TPSA
12.03

LogP / Solubility

WLOGP
2.66
MLOGP
2.35
XLogP3
2.66
Consensus LogP
2.56
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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