CAS RN: 1620644-49-6
(1S,2S)-2-(pyridin-3-yl)cyclopropane-1-carboxylicacidhydrochloride
- Product code: SSC-069587
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1620644-49-6 / trans-(1S,2S)-2-pyridin-3-ylcyclopropane-1-carboxylic acid
Basic Information
CAS
1620644-49-6
Multi CAS
No
Molecular Formula
C9H9NO2
Molecular Weight
163.170000
Exact Mass
163.063329
SMILES
C1[C@@H]([C@H]1C(=O)O)C2=CN=CC=C2
InChI
InChI=1S/C9H9NO2/c11-9(12)8-4-7(8)6-2-1-3-10-5-6/h1-3,5,7-8H,4H2,(H,11,12)/t7-,8+/m1/s1
InChIKey
RMVMPLYFCJXMCQ-SFYZADRCSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.72
TPSA
50.19
LogP / Solubility
WLOGP
1.27
MLOGP
1.11
XLogP3
0.6
Consensus LogP
0.99
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately 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)
-2.81
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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