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CAS 6138-79-0 Triprolidine hydrochloride molecular structure lightbox
CAS RN: 6138-79-0

Triprolidine hydrochloride

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  • Product code: starshine_CAS6138-79-0
  • Purity/Analytical Methods: >99.0%
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6138-79-0 / 2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride

Standard CAS: 6138-79-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
6138-79-0
Multi CAS
No
Molecular Formula
C19H25ClN2O
Molecular Weight
332.900000
Exact Mass
332.165541
SMILES
CC1=CC=C(C=C1)/C(=C\CN2CCCC2)/C3=CC=CC=N3.O.Cl
InChI
InChI=1S/C19H22N2.ClH.H2O/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;;/h2-3,6-12H,4-5,13-15H2,1H3;1H;1H2/b18-11+;;
InChIKey
CUZMOIXUFHOLLN-UMVVUDSKSA-N

Physical Properties

Melting Point
239 to 248 °F (NTP, 1992)
Physical Description
Triprolidine hydrochloride monohydrate is an odorless white crystalline powder. Bitter taste. (NTP, 1992)
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should protect this material from exposure to light, and store it in a refrigerator. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
99.03
TPSA
47.63

LogP / Solubility

WLOGP
3.51
MLOGP
3.11
XLogP3
3.51
Consensus LogP
3.38
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (96.9%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (96.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (95.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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