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CAS 1334367-72-4 2-Benzyl-2-azabicyclo[3.1.1]heptane-1-carboxylic acid molecular structure lightbox
CAS RN: 1334367-72-4

2-Benzyl-2-azabicyclo[3.1.1]heptane-1-carboxylic acid

  • Product code: SSC-040173
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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 1334367-72-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1334367-72-4 / 2-benzyl-2-azabicyclo[3.1.1]heptane-1-carboxylic acid

Standard CAS: 1334367-72-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1334367-72-4
Multi CAS
No
Molecular Formula
C14H17NO2
Molecular Weight
231.290000
Exact Mass
231.125929
SMILES
C1CN(C2(CC1C2)C(=O)O)CC3=CC=CC=C3
InChI
InChI=1S/C14H17NO2/c16-13(17)14-8-12(9-14)6-7-15(14)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,17)
InChIKey
PXSPEDFYJGUBQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.56
TPSA
40.54

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
-0.2
Consensus LogP
1.27
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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