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CAS 1059630-13-5 (4aS,9bR)-6-bromo-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole molecular structure lightbox
CAS RN: 1059630-13-5

(4aS,9bR)-6-bromo-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250724 1g / 5g / 10g Out of stock 5-7 business days Inquiry
  • Product code: SSC-007601
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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 1059630-13-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1059630-13-5 / (4aS,9bR)-6-bromo-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;(2S)-2-hydroxy-2-phenylacetic acid

(2S)-2-hydroxy-2-phenylacetic acid; (4aS,9bR)-6-bromo-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole | (2S)-2-hydroxy-2-phenylacetic acid; (4aS,9bR)-6-bromo-1H,2H,3H,4H,4aH,5H,9bH-pyrido(4,3-b)indole | RefChem:398441

Standard CAS: 1059630-13-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1059630-13-5
Multi CAS
Yes
Molecular Formula
C19H21BrN2O3
Molecular Weight
405.300000
Exact Mass
404.073560
SMILES
C1CNC[C@@H]2[C@H]1NC3=C2C=CC=C3Br.C1=CC=C(C=C1)[C@@H](C(=O)O)O
InChI
InChI=1S/C11H13BrN2.C8H8O3/c12-9-3-1-2-7-8-6-13-5-4-10(8)14-11(7)9;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,8,10,13-14H,4-6H2;1-5,7,9H,(H,10,11)/t8-,10-;7-/m00/s1
InChIKey
KJDBEPXSDXUHIS-PCUCGQLRSA-N
Synonyms
(2S)-2-hydroxy-2-phenylacetic acid; (4aS,9bR)-6-bromo-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole (2S)-2-hydroxy-2-phenylacetic acid; (4aS,9bR)-6-bromo-1H,2H,3H,4H,4aH,5H,9bH-pyrido(4,3-b)indole RefChem:398441 824-021-7 (4aS,9bR)-6-Bromo-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole (S)-2-hydroxy-2-phenylacetate

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
100.82
TPSA
81.59

LogP / Solubility

WLOGP
3.12
MLOGP
2.77
XLogP3
3.12
Consensus LogP
3
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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