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CAS 58-73-1 Diphenhydramine molecular structure lightbox
CAS RN: 58-73-1

Diphenhydramine

  • Product code: SSC-166203
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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: 25g
  • 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 58-73-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

58-73-1 / 2-benzhydryloxy-N,N-dimethylethanamine

Standard CAS: 58-73-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
58-73-1
Multi CAS
Yes
Molecular Formula
C17H21NO
Molecular Weight
255.350000
Exact Mass
255.162314
InChI
InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKey
ZZVUWRFHKOJYTH-UHFFFAOYSA-N

Physical Properties

Melting Point
161-162 Crystals from absolute alcohol + ether; mp: 166-170 °C; bitter taste; pH of 1% aqueous solution about 5.5; 1 g dissolves in: 1 mL water, 2 mL alcohol, 50 mL acetone, 2 mL chloroform; very slightly soluble in benzene, ether. Slowly darkens on exposure to light. Stable under ordinary conditions. /Diphenhydramine hydrochloride/ 168 °C
Boiling Point
150-165 °C at 2.00E+00 mm Hg BP: 165 °C at 3 mm Hg BP: 150-165 °C at 2.0 mm Hg
Physical Description
Solid
Appearance
Oil
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
79.23
TPSA
12.47

LogP / Solubility

WLOGP
3.35
MLOGP
2.96
XLogP3
3.3
Consensus LogP
3.2
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
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)
-1.9

Drug-likeness / Medicinal Chemistry

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

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