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CAS 145513-90-2 1H-Indole-2-carboxylicacid,octahydro-,(2S,3aR,7aR)-(9CI) molecular structure lightbox
CAS RN: 145513-90-2

1H-Indole-2-carboxylicacid,octahydro-,(2S,3aR,7aR)-(9CI)

  • Product code: SSC-056843
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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 145513-90-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

145513-90-2 / (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid

Standard CAS: 145513-90-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145513-90-2
Multi CAS
No
Molecular Formula
C9H15NO2
Molecular Weight
169.220000
Exact Mass
169.110279
SMILES
C1CC[C@@H]2[C@H](C1)C[C@H](N2)C(=O)O
InChI
InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8+/m1/s1
InChIKey
CQYBNXGHMBNGCG-PRJMDXOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.92
TPSA
49.33

LogP / Solubility

WLOGP
0.99
MLOGP
0.87
XLogP3
-1
Consensus LogP
0.29
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
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)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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