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CAS 116753-55-0 4-(3-Aminopropoxy)benzonitrile molecular structure lightbox
CAS RN: 116753-55-0

4-(3-Aminopropoxy)benzonitrile

  • Product code: SSC-016685
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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 116753-55-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

116753-55-0 / 4-(3-aminopropoxy)benzonitrile

4-(3-AMINOPROPOXY)BENZONITRILE | Benzonitrile, 4-(3-aminopropoxy)- | MFCD16495890

Standard CAS: 116753-55-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116753-55-0
Multi CAS
No
Molecular Formula
C10H12N2O
Molecular Weight
176.210000
Exact Mass
176.094963
SMILES
C1=CC(=CC=C1C#N)OCCCN
InChI
InChI=1S/C10H12N2O/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h2-5H,1,6-7,11H2
InChIKey
GGQULJYGPHOTSA-UHFFFAOYSA-N
Synonyms
4-(3-AMINOPROPOXY)BENZONITRILE Benzonitrile, 4-(3-aminopropoxy)- MFCD16495890 SCHEMBL1715325 DTXSID00554533

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.32
TPSA
59.04

LogP / Solubility

WLOGP
1.29
MLOGP
1.13
XLogP3
1
Consensus LogP
1.14
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.35
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)
-2.88

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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