CAS RN: 130931-84-9
(1S,4R)-4-Aminocyclopent-2-enecarboxylic acid hydrochloride
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LINS902030
130931-84-9 / (1S,4R)-4-aminocyclopent-2-ene-1-carboxylic acid;hydrochloride
Basic Information
CAS
130931-84-9
Multi CAS
No
Molecular Formula
C6H10ClNO2
Molecular Weight
163.600000
Exact Mass
163.040006
SMILES
C1[C@@H](C=C[C@@H]1N)C(=O)O.Cl
InChI
InChI=1S/C6H9NO2.ClH/c7-5-2-1-4(3-5)6(8)9;/h1-2,4-5H,3,7H2,(H,8,9);1H/t4-,5+;/m1./s1
InChIKey
JYDJHYGBXSCMJL-JBUOLDKXSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.11
TPSA
63.32
LogP / Solubility
WLOGP
0.4
MLOGP
0.34
XLogP3
0.4
Consensus LogP
0.38
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.17
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)
-3.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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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