CAS RN: 229613-83-6
(1S,4R)-Methyl 4-aMinocyclopent-2-enecarboxylate hydrochloride
- Product code: SSC-111630
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, 10g, 25g, 5g
- Available purity: >95%
- Inventory rows with stock: 6
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >95% | 3 In Stock | Beijing | Inquiry |
| 0.25g | >95% | 3 In Stock | Beijing | Inquiry |
| 1g | >95% | 3 In Stock | Shanghai | Inquiry |
| 10g | >95% | 3 In Stock | Shanghai | Inquiry |
| 25g | >95% | 3 In Stock | Hong Kong | Inquiry |
| 5g | >95% | 2 In Stock | Shenzhen | Inquiry |
229613-83-6 / methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride
Basic Information
CAS
229613-83-6
Multi CAS
No
Molecular Formula
C7H12ClNO2
Molecular Weight
177.630000
Exact Mass
177.055656
SMILES
COC(=O)[C@@H]1C[C@@H](C=C1)N.Cl
InChI
InChI=1S/C7H11NO2.ClH/c1-10-7(9)5-2-3-6(8)4-5;/h2-3,5-6H,4,8H2,1H3;1H/t5-,6+;/m1./s1
InChIKey
SWYRZYIXFKDJEK-IBTYICNHSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.49
TPSA
52.32
LogP / Solubility
WLOGP
0.48
MLOGP
0.42
XLogP3
0.48
Consensus LogP
0.46
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
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)
-3.46
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
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