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CAS 16051-77-7 Isosorbide 5-Nitrate molecular structure lightbox
CAS RN: 16051-77-7

Isosorbide 5-Nitrate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250522 1g / 5g / 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Guangdong, Hebei Inquiry
  • Product code: SSC-068432
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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, 5g, 10g, 25g
  • Available purity: ≥98%
  • 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 16051-77-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry
5g ≥98% 0 Out of Stock Shanghai Inquiry
10g ≥98% 0 Out of Stock Shanghai Inquiry
25g ≥98% 0 Out of Stock Shanghai Inquiry

16051-77-7 / [(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

Standard CAS: 16051-77-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
16051-77-7
Multi CAS
No
Molecular Formula
C6H9NO6
Molecular Weight
191.140000
Exact Mass
191.042987
SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O
InChI
InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1
InChIKey
YWXYYJSYQOXTPL-SLPGGIOYSA-N

Physical Properties

Melting Point
88 - 91 °C
Physical Description
Isosorbide-5-mononitrate is a crystalline solid. It is very flammable and may be toxic by ingestion. Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
37.35
TPSA
91.06

LogP / Solubility

WLOGP
-1.28
MLOGP
-1.13
XLogP3
-0.4
Consensus LogP
-0.94
Log S (ESOL)
-0.09
Class (ESOL)
Very soluble
Log S (Ali)
-0.2
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.08
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)
-4.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Flammable Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H228 (95.7%): Flammable solid [Danger Flammable solids] H315 (60.2%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (59.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (59.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H361 (87.1%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 P210, P240, P241, P260, P264, P270, P280, P301+P317, P308+P316, P321, P370+P378, P405, and P501
DOT ID (UN/NA Number)
3251

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