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CAS 1172802-41-3 2-azabicyclo[3.1.1]heptane-1-carboxylic acid hydrochloride molecular structure lightbox
CAS RN: 1172802-41-3

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

  • Product code: SSC-017142
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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 1172802-41-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1172802-41-3 / 2-azabicyclo[3.1.1]heptane-1-carboxylic acid;hydrochloride

2-azabicyclo[3.1.1]heptane-1-carboxylic acid hydrochloride | MFCD23106189 | 2-Azabicyclo[3.1.1]heptane-1-carboxylic acid HCl

Standard CAS: 1172802-41-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1172802-41-3
Multi CAS
No
Molecular Formula
C7H12ClNO2
Molecular Weight
177.630000
Exact Mass
177.055656
SMILES
C1CNC2(CC1C2)C(=O)O.Cl
InChI
InChI=1S/C7H11NO2.ClH/c9-6(10)7-3-5(4-7)1-2-8-7;/h5,8H,1-4H2,(H,9,10);1H
InChIKey
FYBPALMIVHGTAV-UHFFFAOYSA-N
Synonyms
2-azabicyclo[3.1.1]heptane-1-carboxylic acid hydrochloride MFCD23106189 2-Azabicyclo[3.1.1]heptane-1-carboxylic acid HCl 2-Azabicyclo[3.1.1]heptane-1-carboxylic acid, hydrochloride (1:1) 2-azabicyclo[3.1.1]heptane-1-carboxylic acid;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.96
TPSA
49.33

LogP / Solubility

WLOGP
0.63
MLOGP
0.56
XLogP3
0.63
Consensus LogP
0.61
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
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)
-3.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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