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CAS 1251384-75-4 N,2-Dimethyl-1,3-propanediamine molecular structure lightbox
CAS RN: 1251384-75-4

N,2-Dimethyl-1,3-propanediamine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260409 100mg In stock Shanghai Inquiry
  • Product code: ICTD3617
  • Purity/Analytical Methods: >97.0%(GC)(T)
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1251384-75-4 / N',2-dimethylpropane-1,3-diamine

Standard CAS: 1251384-75-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1251384-75-4
Multi CAS
No
Molecular Formula
C5H14N2
Molecular Weight
102.180000
Exact Mass
102.115698
SMILES
CC(CN)CNC
InChI
InChI=1S/C5H14N2/c1-5(3-6)4-7-2/h5,7H,3-4,6H2,1-2H3
InChIKey
HKAXXLXZPQLQHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
32.15
TPSA
38.05

LogP / Solubility

WLOGP
-0.2
MLOGP
-0.19
XLogP3
-0.3
Consensus LogP
-0.23
Log S (ESOL)
-0.15
Class (ESOL)
Very soluble
Log S (Ali)
-0.25
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.52
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)
-3.48

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Flammable Corrosive
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501

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