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CAS 213178-97-3 N-Acetyl-DL-histidine Monohydrate molecular structure lightbox
CAS RN: 213178-97-3

N-Acetyl-DL-histidine Monohydrate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260505 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong, Chongqing Inquiry
  • Product code: SSC-101779
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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: ≥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 213178-97-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥97% 0 Out of Stock Shanghai Inquiry

213178-97-3 / 2-acetamido-3-(1H-imidazol-5-yl)propanoic acid;hydrate

Standard CAS: 213178-97-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213178-97-3
Multi CAS
No
Molecular Formula
C8H13N3O4
Molecular Weight
215.210000
Exact Mass
215.090606
SMILES
CC(=O)NC(CC1=CN=CN1)C(=O)O.O
InChI
InChI=1S/C8H11N3O3.H2O/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6;/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14);1H2
InChIKey
PSWSDQRXCOJSFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
51.15
TPSA
126.58

LogP / Solubility

WLOGP
-1.28
MLOGP
-1.13
XLogP3
-1.28
Consensus LogP
-1.23
Log S (ESOL)
-0.35
Class (ESOL)
Very soluble
Log S (Ali)
-0.4
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.47
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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