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CAS 214707-03-6 N,N-DIETHYL-1,3-BENZENEDIAMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 214707-03-6

N,N-DIETHYL-1,3-BENZENEDIAMINE HYDROCHLORIDE

  • Product code: SSC-102932
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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: 5g
  • Available purity: ≥95%
  • 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 214707-03-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

214707-03-6 / 3-N,3-N-diethylbenzene-1,3-diamine;hydrochloride

Standard CAS: 214707-03-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214707-03-6
Multi CAS
No
Molecular Formula
C10H17ClN2
Molecular Weight
200.710000
Exact Mass
200.108026
SMILES
CCN(CC)C1=CC=CC(=C1)N.Cl
InChI
InChI=1S/C10H16N2.ClH/c1-3-12(4-2)10-7-5-6-9(11)8-10;/h5-8H,3-4,11H2,1-2H3;1H
InChIKey
LRIGFNPESLQKJX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.66
TPSA
29.26

LogP / Solubility

WLOGP
2.54
MLOGP
2.23
XLogP3
2.54
Consensus LogP
2.44
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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