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CAS 10517-44-9 1,3-Diaminopropane Dihydrochloride molecular structure lightbox
CAS RN: 10517-44-9

1,3-Diaminopropane Dihydrochloride

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260107 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Hebei 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251030 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: ICTT0613
  • Purity/Analytical Methods: >97.0%(T)
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10517-44-9 / propane-1,3-diamine;dihydrochloride

Trimethylenediamine dihydrochloride | 1,3-Propanediamine dihydrochloride | DTXSID4074437

Standard CAS: 10517-44-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
10517-44-9
Multi CAS
Yes
Molecular Formula
C3H12Cl2N2
Molecular Weight
147.040000
Exact Mass
146.037754
SMILES
C(CN)CN.Cl.Cl
InChI
InChI=1S/C3H10N2.2ClH/c4-2-1-3-5;;/h1-5H2;2*1H
InChIKey
HYOCSVGEQMCOGE-UHFFFAOYSA-N
Synonyms
Trimethylenediamine dihydrochloride 1,3-Propanediamine dihydrochloride DTXSID4074437 RefChem:415418 DTXCID6032934

Physical Properties

Physical Description
Light yellow powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.22
TPSA
52.04

LogP / Solubility

WLOGP
0.14
MLOGP
0.11
XLogP3
0.14
Consensus LogP
0.13
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.97
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)
-3.52

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (97.5%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (97.5%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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