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CAS 221196-25-4 N-BENZYL-N-METHYLPUTRESCINE molecular structure lightbox
CAS RN: 221196-25-4

N-BENZYL-N-METHYLPUTRESCINE

  • Product code: SSC-106409
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 221196-25-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry

221196-25-4 / N'-benzyl-N'-methylbutane-1,4-diamine

Standard CAS: 221196-25-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221196-25-4
Multi CAS
No
Molecular Formula
C12H20N2
Molecular Weight
192.300000
Exact Mass
192.162649
SMILES
CN(CCCCN)CC1=CC=CC=C1
InChI
InChI=1S/C12H20N2/c1-14(10-6-5-9-13)11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11,13H2,1H3
InChIKey
LNKXNYGPRVTRQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.06
TPSA
29.26

LogP / Solubility

WLOGP
1.86
MLOGP
1.63
XLogP3
1.5
Consensus LogP
1.66
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
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)
-2.57

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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