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CAS 1638668-15-1 (R)-5-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylicacid molecular structure lightbox
CAS RN: 1638668-15-1

(R)-5-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylicacid

  • Product code: SSC-071252
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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: 1g
  • 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 1638668-15-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1638668-15-1 / (3R)-5-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride

Standard CAS: 1638668-15-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1638668-15-1
Multi CAS
No
Molecular Formula
C10H11BrClNO2
Molecular Weight
292.550000
Exact Mass
290.966170
SMILES
C1[C@@H](NCC2=C1C(=CC=C2)Br)C(=O)O.Cl
InChI
InChI=1S/C10H10BrNO2.ClH/c11-8-3-1-2-6-5-12-9(10(13)14)4-7(6)8;/h1-3,9,12H,4-5H2,(H,13,14);1H/t9-;/m1./s1
InChIKey
QNSTWZBFWXFFJP-SBSPUUFOSA-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
63.36
TPSA
49.33

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
1.97
Consensus LogP
1.89
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-3.11

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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