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CAS 17734-20-2 6-PHENYLHEXYLAMINE molecular structure lightbox
CAS RN: 17734-20-2

6-PHENYLHEXYLAMINE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250729 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS17734-20-2
  • Purity/Analytical Methods: >99.0%
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17734-20-2 / 6-phenylhexan-1-amine

Standard CAS: 17734-20-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17734-20-2
Multi CAS
No
Molecular Formula
C12H19N
Molecular Weight
177.290000
Exact Mass
177.151750
SMILES
C1=CC=C(C=C1)CCCCCCN
InChI
InChI=1S/C12H19N/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11,13H2
InChIKey
ZSXRNISZKBBQRN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.67
TPSA
26.02

LogP / Solubility

WLOGP
2.75
MLOGP
2.42
XLogP3
3.6
Consensus LogP
2.92
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.81
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)
-1.85

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] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501

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