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CAS 1289646-72-5 Isoquinoline, 5,7-dichloro-1,2,3,4-tetrahydro-2-(triphenylmethyl)- molecular structure lightbox
CAS RN: 1289646-72-5

Isoquinoline, 5,7-dichloro-1,2,3,4-tetrahydro-2-(triphenylmethyl)-

  • Product code: SSC-036167
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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, 1g, 5g
  • 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 1289646-72-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1289646-72-5 / 5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline

Standard CAS: 1289646-72-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1289646-72-5
Multi CAS
No
Molecular Formula
C28H23Cl2N
Molecular Weight
444.400000
Exact Mass
443.120755
SMILES
C1CN(CC2=C1C(=CC(=C2)Cl)Cl)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H23Cl2N/c29-25-18-21-20-31(17-16-26(21)27(30)19-25)28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,18-19H,16-17,20H2
InChIKey
GNJLKXCOYZKBEG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
24
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
129.78
TPSA
3.24

LogP / Solubility

WLOGP
7.34
MLOGP
6.49
XLogP3
7.7
Consensus LogP
7.18
Log S (ESOL)
-7.53
Class (ESOL)
Insoluble
Log S (Ali)
-8.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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