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CAS 1093064-83-5 5,8-Difluoro-1,2,3,4-Tetrahydroisoquinoline Hydrochloride molecular structure lightbox
CAS RN: 1093064-83-5

5,8-Difluoro-1,2,3,4-Tetrahydroisoquinoline Hydrochloride

  • Product code: SSC-010561
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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: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1093064-83-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1093064-83-5 / 5,8-difluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride

5,8-DIFLUORO-1,2,3,4-TETRAHYDROISOQUINOLINE HYDROCHLORIDE | RefChem:528334 | 841-099-8

Standard CAS: 1093064-83-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1093064-83-5
Multi CAS
No
Molecular Formula
C9H10ClF2N
Molecular Weight
205.630000
Exact Mass
205.046983
SMILES
C1CNCC2=C(C=CC(=C21)F)F.Cl
InChI
InChI=1S/C9H9F2N.ClH/c10-8-1-2-9(11)7-5-12-4-3-6(7)8;/h1-2,12H,3-5H2;1H
InChIKey
PEIMESBEARUVHG-UHFFFAOYSA-N
Synonyms
5,8-DIFLUORO-1,2,3,4-TETRAHYDROISOQUINOLINE HYDROCHLORIDE RefChem:528334 841-099-8 MFCD05861554 5,8-difluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride

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
49.02
TPSA
12.03

LogP / Solubility

WLOGP
2.03
MLOGP
1.79
XLogP3
2.03
Consensus LogP
1.95
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately 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)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
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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