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CAS 111-39-7 N-(N-PROPYL)ETHYLENEDIAMINE molecular structure lightbox
CAS RN: 111-39-7

N-(N-PROPYL)ETHYLENEDIAMINE

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8 package records8 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260110 100ml In stock Shandong, Hebei Inquiry
Batchno.20250511 1ml In stock Shanghai, Shandong, Chongqing Inquiry
Batchno.20251214 25ml In stock Shanghai, Shandong Inquiry
Batchno.20250430 5ml In stock Shanghai, Shandong, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251210 1ml In stock Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250721 1ml In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20250104 25ml In stock Shanghai Inquiry
Batchno.20260214 5ml In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS111-39-7
  • Purity/Analytical Methods: >99.0%
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111-39-7 / N'-propylethane-1,2-diamine

N-(N-Propyl)Ethylenediamine | N-Propylethylenediamine | 1,2-Ethanediamine, N-propyl-

Standard CAS: 111-39-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111-39-7
Multi CAS
No
Molecular Formula
C5H14N2
Molecular Weight
102.180000
Exact Mass
102.115698
SMILES
CCCNCCN
InChI
InChI=1S/C5H14N2/c1-2-4-7-5-3-6/h7H,2-6H2,1H3
InChIKey
CFNHVUGPXZUTRR-UHFFFAOYSA-N
Synonyms
N-(N-Propyl)Ethylenediamine N-Propylethylenediamine 1,2-Ethanediamine, N-propyl- Ethylenediamine, N-propyl- 1-propylethylenediamine

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
32.22
TPSA
38.05

LogP / Solubility

WLOGP
-0.06
MLOGP
-0.06
XLogP3
-0.3
Consensus LogP
-0.14
Log S (ESOL)
-0.17
Class (ESOL)
Very soluble
Log S (Ali)
-0.36
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.76
Class (SILICOS-IT)
Very 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)
-3.38

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)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (97.7%): Flammable liquid and vapor [Warning Flammable liquids] H315 (88.6%): Causes skin irritation [Warning Skin corrosion/irritation] H335 (88.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P319, P321, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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