[email protected]
CAS 49663-94-7 1-benzyl-2,3,4,6,7,8,9,10-octahydropyriMido[1,2-a]azepin-1-iuM chloride molecular structure lightbox
CAS RN: 49663-94-7

1-benzyl-2,3,4,6,7,8,9,10-octahydropyriMido[1,2-a]azepin-1-iuM chloride

  • Product code: SSC-155886
GET A QUOTE
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: 10g, 25g, 100g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 49663-94-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Beijing Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry
100g ≥95% 0 Out of Stock Hong Kong Inquiry

49663-94-7 / 1-benzyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium chloride

Standard CAS: 49663-94-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
49663-94-7
Multi CAS
Yes
Molecular Formula
C16H23CLN2
Molecular Weight
278.820000
Exact Mass
278.154976
InChI
InChI=1S/C16H23N2.ClH/c1-3-8-15(9-4-1)14-18-13-7-12-17-11-6-2-5-10-16(17)18;/h1,3-4,8-9H,2,5-7,10-14H2;1H/q+1;/p-1
InChIKey
CIIDVPBPKJUNNK-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
74.94
TPSA
6.25

LogP / Solubility

WLOGP
-0.12
MLOGP
-0.09
XLogP3
-0.12
Consensus LogP
-0.11
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
Class (SILICOS-IT)
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)
-4.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us