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CAS 1391351-57-7 1-(6-chloropyridin-3-yl)ethanaMine molecular structure lightbox
CAS RN: 1391351-57-7

1-(6-chloropyridin-3-yl)ethanaMine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250210 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1391351-57-7
  • Purity/Analytical Methods: >99.0%
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1391351-57-7 / (1S)-1-(6-chloro-3-pyridinyl)ethanamine;hydrochloride

Standard CAS: 1391351-57-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391351-57-7
Multi CAS
No
Molecular Formula
C7H10Cl2N2
Molecular Weight
193.070000
Exact Mass
192.022104
SMILES
C[C@@H](C1=CN=C(C=C1)Cl)N.Cl
InChI
InChI=1S/C7H9ClN2.ClH/c1-5(9)6-2-3-7(8)10-4-6;/h2-5H,9H2,1H3;1H/t5-;/m0./s1
InChIKey
FFDARTLRQCBNRB-JEDNCBNOSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.1
TPSA
38.91

LogP / Solubility

WLOGP
2.18
MLOGP
1.91
XLogP3
2.18
Consensus LogP
2.09
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-2.35

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

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