![CAS 1394042-85-3 3-azabicyclo[4.1.0]heptan-1-ol hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1394042-85-3.gif)
CAS RN: 1394042-85-3
3-azabicyclo[4.1.0]heptan-1-ol hydrochloride
- Product code: SSC-050028
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1394042-85-3 / 3-azabicyclo[4.1.0]heptan-1-ol;hydrochloride
Basic Information
CAS
1394042-85-3
Multi CAS
No
Molecular Formula
C6H12ClNO
Molecular Weight
149.620000
Exact Mass
149.060742
SMILES
C1CNCC2(C1C2)O.Cl
InChI
InChI=1S/C6H11NO.ClH/c8-6-3-5(6)1-2-7-4-6;/h5,7-8H,1-4H2;1H
InChIKey
RPSQCPWZNRRTFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.79
TPSA
32.26
LogP / Solubility
WLOGP
0.15
MLOGP
0.13
XLogP3
0.15
Consensus LogP
0.14
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.9
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.76
Class (SILICOS-IT)
Very 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)
-3.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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