CAS RN: 1257535-54-8
(5-chloropyridin-2-yl)MethanaMine dihydrochloride
- Product code: SSC-031036
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 | Shanghai | Inquiry |
1257535-54-8 / (5-chloro-2-pyridinyl)methanamine;dihydrochloride
Basic Information
CAS
1257535-54-8
Multi CAS
No
Molecular Formula
C6H9Cl3N2
Molecular Weight
215.500000
Exact Mass
213.983131
SMILES
C1=CC(=NC=C1Cl)CN.Cl.Cl
InChI
InChI=1S/C6H7ClN2.2ClH/c7-5-1-2-6(3-8)9-4-5;;/h1-2,4H,3,8H2;2*1H
InChIKey
BRTYTQGZXSSMJL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.63
TPSA
38.91
LogP / Solubility
WLOGP
2.04
MLOGP
1.79
XLogP3
2.04
Consensus LogP
1.96
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.59
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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