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CAS 135-23-9 METHAPYRILENE HYDROCHLORIDE molecular structure lightbox
CAS RN: 135-23-9

METHAPYRILENE HYDROCHLORIDE

  • Product code: SSC-042847
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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: 1g
  • 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 135-23-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

135-23-9 / N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;hydrochloride

Standard CAS: 135-23-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
135-23-9
Multi CAS
No
Molecular Formula
C14H20ClN3S
Molecular Weight
297.800000
Exact Mass
297.106647
SMILES
CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2.Cl
InChI
InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H
InChIKey
BONORRGKLJBGRV-UHFFFAOYSA-N

Physical Properties

Melting Point
324 °F (NTP, 1992)
Physical Description
Methapyrilene hydrochloride appears as white crystalline powder or solid with a faint odor. Bitter taste. pH (aqueous solution) 5.5. (NTP, 1992)
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should protect this material from exposure to light, and store it under ambient temperatures. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.41
TPSA
19.37

LogP / Solubility

WLOGP
3.13
MLOGP
2.77
XLogP3
3.13
Consensus LogP
3.01
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (92.9%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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