![CAS 1807939-32-7 (1R,3S,5R)-2-AZABICYCLO[3.1.0]HEXANE-3-CARBOXYLIC ACID HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1807939-32-7.gif)
CAS RN: 1807939-32-7
(1R,3S,5R)-2-AZABICYCLO[3.1.0]HEXANE-3-CARBOXYLIC ACID HYDROCHLORIDE
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1807939-32-7
- Purity/Analytical Methods: >99.0%
1807939-32-7 / (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride
Basic Information
CAS
1807939-32-7
Multi CAS
No
Molecular Formula
C6H10ClNO2
Molecular Weight
163.600000
Exact Mass
163.040006
SMILES
C1[C@H]2[C@@H]1N[C@@H](C2)C(=O)O.Cl
InChI
InChI=1S/C6H9NO2.ClH/c8-6(9)5-2-3-1-4(3)7-5;/h3-5,7H,1-2H2,(H,8,9);1H/t3-,4-,5+;/m1./s1
InChIKey
SQFNKGNUVXRNFR-ZDQHTEEMSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
38.32
TPSA
49.33
LogP / Solubility
WLOGP
0.24
MLOGP
0.21
XLogP3
0.24
Consensus LogP
0.23
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.05
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)
-3.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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