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CAS 1064004-83-6 1-( 2,3-dihydroxypropyl ) -2-Methyl-5-nitroiMidazole molecular structure lightbox
CAS RN: 1064004-83-6

1-( 2,3-dihydroxypropyl ) -2-Methyl-5-nitroiMidazole

  • Product code: SSC-008075
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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: 1g
  • 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 1064004-83-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1064004-83-6 / (2S)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol

(S)-3-(2-Methyl-5-nitro-1H-imidazol-1-yl)propane-1,2-diol | SY488085

Standard CAS: 1064004-83-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1064004-83-6
Multi CAS
No
Molecular Formula
C7H11N3O4
Molecular Weight
201.180000
Exact Mass
201.074956
SMILES
CC1=NC=C(N1C[C@@H](CO)O)[N+](=O)[O-]
InChI
InChI=1S/C7H11N3O4/c1-5-8-2-7(10(13)14)9(5)3-6(12)4-11/h2,6,11-12H,3-4H2,1H3/t6-/m0/s1
InChIKey
QQNYOVQUGLPEFB-LURJTMIESA-N
Synonyms
(S)-3-(2-Methyl-5-nitro-1H-imidazol-1-yl)propane-1,2-diol SY488085

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
46.71
TPSA
101.42

LogP / Solubility

WLOGP
-0.55
MLOGP
-0.48
XLogP3
-0.6
Consensus LogP
-0.54
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.81
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.99
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)
-4.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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