CAS RN: 1637311-15-9
(5-(ethylsulfonyl)pyridin-2-yl)methanamine hydrochloride
- Product code: SSC-071126
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 | Hong Kong | Inquiry |
1637311-15-9 / (5-ethylsulfonyl-2-pyridinyl)methanamine;hydrochloride
Basic Information
CAS
1637311-15-9
Multi CAS
No
Molecular Formula
C8H13ClN2O2S
Molecular Weight
236.720000
Exact Mass
236.038627
SMILES
CCS(=O)(=O)C1=CN=C(C=C1)CN.Cl
InChI
InChI=1S/C8H12N2O2S.ClH/c1-2-13(11,12)8-4-3-7(5-9)10-6-8;/h3-4,6H,2,5,9H2,1H3;1H
InChIKey
SZDGIZIMSMYWAV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.1
TPSA
73.05
LogP / Solubility
WLOGP
0.76
MLOGP
0.67
XLogP3
0.76
Consensus LogP
0.73
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-3.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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