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CAS 1004292-98-1 D-Octahydroindole-2-carboxylic acid-HCl molecular structure lightbox
CAS RN: 1004292-98-1

D-Octahydroindole-2-carboxylic acid-HCl

Product Availability

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3 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251016 250mg / 1g Out of stock 15 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250704 1g Out of stock Inquiry
Batchno.20251116 250mg Out of stock Inquiry
  • Product code: SSC-000995
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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: ＞97%
  • 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 1004292-98-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1004292-98-1 / (2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride

octahydro-1H-indole-2-carboxylic acid hydrochloride | SCHEMBL1045048 | DTXSID10517270

Standard CAS: 1004292-98-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1004292-98-1
Multi CAS
Yes
Molecular Formula
C9H16ClNO2
Molecular Weight
205.680000
Exact Mass
205.086956
SMILES
C1CC[C@H]2[C@@H](C1)C[C@@H](N2)C(=O)O.Cl
InChI
InChI=1S/C9H15NO2.ClH/c11-9(12)8-5-6-3-1-2-4-7(6)10-8;/h6-8,10H,1-5H2,(H,11,12);1H/t6-,7-,8+;/m0./s1
InChIKey
PONAUWFRJYNGAC-CGJXVAEWSA-N
Synonyms
octahydro-1H-indole-2-carboxylic acid hydrochloride SCHEMBL1045048 DTXSID10517270 Octahydro-1H-indole-2-carboxylic acid--hydrogen chloride (1/1) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.17
TPSA
49.33

LogP / Solubility

WLOGP
1.41
MLOGP
1.24
XLogP3
1.41
Consensus LogP
1.35
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately 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)
-2.97

Drug-likeness / Medicinal Chemistry

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

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