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CAS 1402150-30-4 2-((3aR,4S,6R,6aS)-6-Amino-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yloxy)ethanol oxalate molecular structure lightbox
CAS RN: 1402150-30-4

2-((3aR,4S,6R,6aS)-6-Amino-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yloxy)ethanol oxalate

  • Product code: SSC-050700
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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 1402150-30-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1402150-30-4 / 2-[[(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;oxalic acid

Standard CAS: 1402150-30-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1402150-30-4
Multi CAS
No
Molecular Formula
C12H21NO8
Molecular Weight
307.300000
Exact Mass
307.126717
SMILES
CC1(O[C@H]2[C@@H](C[C@@H]([C@H]2O1)OCCO)N)C.C(=O)(C(=O)O)O
InChI
InChI=1S/C10H19NO4.C2H2O4/c1-10(2)14-8-6(11)5-7(9(8)15-10)13-4-3-12;3-1(4)2(5)6/h6-9,12H,3-5,11H2,1-2H3;(H,3,4)(H,5,6)/t6-,7+,8+,9-;/m1./s1
InChIKey
HIQMXNAXTWONJI-WZSOELRKSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
4
Molar refractivity
68.51
TPSA
148.54

LogP / Solubility

WLOGP
-1.23
MLOGP
-1.07
XLogP3
-1.23
Consensus LogP
-1.18
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1
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)
-5.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302+H312 (100%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P362+P364, and P501

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