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CAS 1206454-49-0 3-aMino-6-chloropicolinaldehyde molecular structure lightbox
CAS RN: 1206454-49-0

3-aMino-6-chloropicolinaldehyde

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Batchno.20260509 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1206454-49-0
  • Purity/Analytical Methods: >99.0%
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1206454-49-0 / 3-amino-6-chloropyridine-2-carbaldehyde

3-AMINO-6-CHLOROPYRIDINE-2-CARBALDEHYDE | DTXSID00726677 | RefChem:276576

Standard CAS: 1206454-49-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1206454-49-0
Multi CAS
No
Molecular Formula
C6H5ClN2O
Molecular Weight
156.570000
Exact Mass
156.009041
SMILES
C1=CC(=NC(=C1N)C=O)Cl
InChI
InChI=1S/C6H5ClN2O/c7-6-2-1-4(8)5(3-10)9-6/h1-3H,8H2
InChIKey
HAHGVQYASHKXSS-UHFFFAOYSA-N
Synonyms
3-AMINO-6-CHLOROPYRIDINE-2-CARBALDEHYDE DTXSID00726677 RefChem:276576 DTXCID90677422 974-817-4

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.05
TPSA
55.98

LogP / Solubility

WLOGP
1.13
MLOGP
0.99
XLogP3
1.5
Consensus LogP
1.21
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
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)
-2.87

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
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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