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CAS 523-87-5 Dimenhydrinate molecular structure lightbox
CAS RN: 523-87-5

Dimenhydrinate

  • Product code: SSC-159397
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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: ≥97%
  • 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 523-87-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

523-87-5 / 2-benzhydryloxy-N,N-dimethylethanamine;8-chloro-1,3-dimethyl-7H-purine-2,6-dione

Standard CAS: 523-87-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
523-87-5
Multi CAS
Yes
Molecular Formula
C24H28CLN5O3
Molecular Weight
470.000000
Exact Mass
469.188068
InChI
InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10)
InChIKey
NFLLKCVHYJRNRH-UHFFFAOYSA-N

Physical Properties

Melting Point
216 to 225 °F (NTP, 1992) 103-104 102-107 °C
Physical Description
Dimenhydrinate is a crystalline white powder. (NTP, 1992)
Appearance
CRYSTALS WHITE POWDER
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
21
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
130.82
TPSA
85.15

LogP / Solubility

WLOGP
2.97
MLOGP
2.64
XLogP3
2.97
Consensus LogP
2.86
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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