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CAS 13289-97-9 N,N-Diethylaniline Borane molecular structure lightbox
CAS RN: 13289-97-9

N,N-Diethylaniline Borane

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251226 100g In stock Inquiry
Batchno.20250926 25g In stock Inquiry
Batchno.20250920 500g In stock Inquiry
Batchno.20260119 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260607 25g / 100g / 500g / 2.5kg / 10kg Confirm by inquiry Shanghai, Shandong, Chongqing 8-10 business days Inquiry
  • Product code: ICTD2581
  • Purity/Analytical Methods: >98.0%(T)
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13289-97-9 / N,N-Diethylaniline Borane

Standard CAS: 13289-97-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13289-97-9
Multi CAS
No
Molecular Formula
C10H15BN
Molecular Weight
160.050000
Exact Mass
160.129755
SMILES
[B].CCN(CC)C1=CC=CC=C1
InChI
InChI=1S/C10H15N.B/c1-3-11(4-2)10-8-6-5-7-9-10;/h5-9H,3-4H2,1-2H3;
InChIKey
KHYAFFAGZNCWPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
55.76
TPSA
3.24

LogP / Solubility

WLOGP
2.15
MLOGP
1.89
XLogP3
2.15
Consensus LogP
2.06
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.17

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

Safety & Transport

Pictogram(s)
Flammable Acute Toxic Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H225 (23.7%): Highly Flammable liquid and vapor [Danger Flammable liquids] H260 (75.9%): In contact with water releases flammable gases which may ignite spontaneously [Danger Substances and mixtures which in contact with water, emit flammable gases] H261 (20.1%): In contact with water releases flammable gas [Danger Substances and mixtures which in contact with water, emit flammable gases] H301 (79.9%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (79.9%): Toxic in contact with skin [Danger Acute toxicity, dermal]
Precautionary Statement Codes
P210, P223, P231+P232, P233, P240, P241, P242, P243, P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P335+P334, P302+P352, P303+P361+P353, P304+P340, P316, P319, P320, P321, P330, P361+P364, P370+P378, P391, P402+P404, P403+P233, P403+P235, P405, and P501

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