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CAS 63013-46-7 L-Histidine, 1-(2,4-dinitrophenyl)-N-[(phenylMethoxy)carbonyl]- molecular structure lightbox
CAS RN: 63013-46-7

L-Histidine, 1-(2,4-dinitrophenyl)-N-[(phenylMethoxy)carbonyl]-

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250205 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong 15 business days Inquiry
  • Product code: SSC-172513
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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: 10g
  • 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 63013-46-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry

63013-46-7 / (2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

Standard CAS: 63013-46-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63013-46-7
Multi CAS
Yes
Molecular Formula
C20H17N5O8
Molecular Weight
455.400000
Exact Mass
455.107713
InChI
InChI=1S/C20H17N5O8/c26-19(27)16(22-20(28)33-11-13-4-2-1-3-5-13)8-14-10-23(12-21-14)17-7-6-15(24(29)30)9-18(17)25(31)32/h1-7,9-10,12,16H,8,11H2,(H,22,28)(H,26,27)/t16-/m0/s1
InChIKey
GHVOUAVUVLSUDB-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.15
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
2
Molar refractivity
111.76
TPSA
179.73

LogP / Solubility

WLOGP
2.61
MLOGP
2.33
XLogP3
2.5
Consensus LogP
2.48
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.87
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
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)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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