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CAS 203661-66-9 2-benzyl-octahydro-1H-isoindol-5-ol molecular structure lightbox
CAS RN: 203661-66-9

2-benzyl-octahydro-1H-isoindol-5-ol

  • Product code: SSC-095875
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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 203661-66-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

203661-66-9 / 2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

Standard CAS: 203661-66-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
203661-66-9
Multi CAS
No
Molecular Formula
C15H21NO
Molecular Weight
231.330000
Exact Mass
231.162314
SMILES
C1CC2CN(CC2CC1O)CC3=CC=CC=C3
InChI
InChI=1S/C15H21NO/c17-15-7-6-13-10-16(11-14(13)8-15)9-12-4-2-1-3-5-12/h1-5,13-15,17H,6-11H2
InChIKey
JKVSRYCSJRCKHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.56
TPSA
23.47

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.3
Consensus LogP
2.2
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly 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)
-2.51

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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