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CAS 1081534-21-5 Bis(3-chloropropyl)amine hydrochloride molecular structure lightbox
CAS RN: 1081534-21-5

Bis(3-chloropropyl)amine hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250709 1g / 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1081534-21-5
  • Purity/Analytical Methods: >99.0%
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1081534-21-5 / 3-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride

Bis(3-chloropropyl)amine hydrochloride | 3-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride | Urapidil Impurity 61 HCl

Standard CAS: 1081534-21-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1081534-21-5
Multi CAS
No
Molecular Formula
C6H14Cl3N
Molecular Weight
206.500000
Exact Mass
205.019183
SMILES
C(CNCCCCl)CCl.Cl
InChI
InChI=1S/C6H13Cl2N.ClH/c7-3-1-5-9-6-2-4-8;/h9H,1-6H2;1H
InChIKey
MRDUJWJHJIMYDL-UHFFFAOYSA-N
Synonyms
Bis(3-chloropropyl)amine hydrochloride 3-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride Urapidil Impurity 61 HCl NSC130256 NSC-130256

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.79
TPSA
12.03

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
2.26
Consensus LogP
2.17
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly 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)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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