[email protected]
CAS 104177-96-0 3-PHENYL-3-PENTYLAMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 104177-96-0

3-PHENYL-3-PENTYLAMINE HYDROCHLORIDE

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251002 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS104177-96-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

104177-96-0 / 3-phenylpentan-3-amine;hydrochloride

3-phenylpentan-3-ylazanium;chloride

Standard CAS: 104177-96-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104177-96-0
Multi CAS
Yes
Molecular Formula
C11H18ClN
Molecular Weight
199.720000
Exact Mass
199.112777
SMILES
CCC(CC)(C1=CC=CC=C1)N.Cl
InChI
InChI=1S/C11H17N.ClH/c1-3-11(12,4-2)10-8-6-5-7-9-10;/h5-9H,3-4,12H2,1-2H3;1H
InChIKey
RKYQFKGYZSIYTP-UHFFFAOYSA-N
Synonyms
3-phenylpentan-3-ylazanium;chloride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.14
TPSA
26.02

LogP / Solubility

WLOGP
3.08
MLOGP
2.71
XLogP3
3.08
Consensus LogP
2.96
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-1.75

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us