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CAS 1870821-30-9 (2R,3R)-2,3-bis(benzoyloxy)butanedioic acid, (4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline molecular structure lightbox
CAS RN: 1870821-30-9

(2R,3R)-2,3-bis(benzoyloxy)butanedioic acid, (4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline

  • Product code: SSC-086928
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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 1870821-30-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1870821-30-9 / (4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid

Standard CAS: 1870821-30-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1870821-30-9
Multi CAS
No
Molecular Formula
C34H28BrCl2NO8
Molecular Weight
729.400000
Exact Mass
727.037530
SMILES
CN1C[C@H](C2=C(C1)C(=CC(=C2)Cl)Cl)C3=CC(=CC=C3)Br.C1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C18H14O8.C16H14BrCl2N/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-20-8-14(10-3-2-4-11(17)5-10)13-6-12(18)7-16(19)15(13)9-20/h1-10,13-14H,(H,19,20)(H,21,22);2-7,14H,8-9H2,1H3/t13-,14-;14-/m10/s1
InChIKey
JIIPEQIGUADDNR-VKFRLDJDSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
24
Fraction Csp3
0.18
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
175.34
TPSA
130.44

LogP / Solubility

WLOGP
6.94
MLOGP
6.17
XLogP3
6.94
Consensus LogP
6.68
Log S (ESOL)
-8.59
Class (ESOL)
Insoluble
Log S (Ali)
-10.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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