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CAS 309718-03-4 1,3-Propanediamine,N-1H-benzimidazol-2-yl-(9CI) molecular structure lightbox
CAS RN: 309718-03-4

1,3-Propanediamine,N-1H-benzimidazol-2-yl-(9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250802 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS309718-03-4
  • Purity/Analytical Methods: >99.0%
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309718-03-4 / N'-(1H-benzimidazol-2-yl)propane-1,3-diamine

Standard CAS: 309718-03-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
309718-03-4
Multi CAS
No
Molecular Formula
C10H14N4
Molecular Weight
190.250000
Exact Mass
190.121846
InChI
InChI=1S/C10H14N4/c11-6-3-7-12-10-13-8-4-1-2-5-9(8)14-10/h1-2,4-5H,3,6-7,11H2,(H2,12,13,14)
InChIKey
PHNONJHYIWLWCZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
58.25
TPSA
66.73

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
1.5
Consensus LogP
1.33
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately 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)
-2.94

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

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