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CAS 1772-25-4 1,3,6-Hexanetricarbonitrile molecular structure lightbox
CAS RN: 1772-25-4

1,3,6-Hexanetricarbonitrile

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250817 100g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251119 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260411 25g In stock Shanghai Inquiry
Batchno.20251221 500g In stock Shanghai Inquiry
Batchno.20251028 5g In stock Shanghai, Wuhan, Chengdu Inquiry
  • Product code: ICTH1504
  • Purity/Analytical Methods: >98.0%(GC)
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1772-25-4 / hexane-1,3,6-tricarbonitrile

Standard CAS: 1772-25-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1772-25-4
Multi CAS
No
Molecular Formula
C9H11N3
Molecular Weight
161.200000
Exact Mass
161.095297
SMILES
C(CC#N)CC(CCC#N)C#N
InChI
InChI=1S/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2
InChIKey
LNLFLMCWDHZINJ-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
43.41
TPSA
71.37

LogP / Solubility

WLOGP
2.12
MLOGP
1.86
XLogP3
0.4
Consensus LogP
1.46
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-2.2

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
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral] H332 (93%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501

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