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CAS 1270480-07-3 1-(3,5-DICHLOROPHENYL)BUTYLAMINE molecular structure lightbox
CAS RN: 1270480-07-3

1-(3,5-DICHLOROPHENYL)BUTYLAMINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251105 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1270480-07-3
  • Purity/Analytical Methods: >99.0%
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1270480-07-3 / 1-(3,5-dichlorophenyl)butan-1-amine

Standard CAS: 1270480-07-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1270480-07-3
Multi CAS
No
Molecular Formula
C10H13Cl2N
Molecular Weight
218.120000
Exact Mass
217.042505
SMILES
CCCC(C1=CC(=CC(=C1)Cl)Cl)N
InChI
InChI=1S/C10H13Cl2N/c1-2-3-10(13)7-4-8(11)6-9(12)5-7/h4-6,10H,2-3,13H2,1H3
InChIKey
IMVDRLWKHIGJPR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.3
TPSA
26.02

LogP / Solubility

WLOGP
3.79
MLOGP
3.34
XLogP3
3.3
Consensus LogP
3.48
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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