[email protected]
CAS 1391712-57-4 (S)-Methyl 2-Methoxy-5-((1-(4-phenyl-1H-iMidazol-2-yl)ethylaMino)Methyl)benzoate molecular structure lightbox
CAS RN: 1391712-57-4

(S)-Methyl 2-Methoxy-5-((1-(4-phenyl-1H-iMidazol-2-yl)ethylaMino)Methyl)benzoate

  • Product code: SSC-049550
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: 1g
  • 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 1391712-57-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1391712-57-4 / methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate

Standard CAS: 1391712-57-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391712-57-4
Multi CAS
No
Molecular Formula
C21H23N3O3
Molecular Weight
365.400000
Exact Mass
365.173942
SMILES
C[C@@H](C1=NC=C(N1)C2=CC=CC=C2)NCC3=CC(=C(C=C3)OC)C(=O)OC
InChI
InChI=1S/C21H23N3O3/c1-14(20-23-13-18(24-20)16-7-5-4-6-8-16)22-12-15-9-10-19(26-2)17(11-15)21(25)27-3/h4-11,13-14,22H,12H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKey
YYKCFFFHGRUDFT-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
103.61
TPSA
76.24

LogP / Solubility

WLOGP
3.72
MLOGP
3.3
XLogP3
2.8
Consensus LogP
3.27
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble

ADME

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

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us