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CAS 1022112-22-6 oxalic acid molecular structure lightbox
CAS RN: 1022112-22-6

oxalic acid

  • Product code: SSC-003494
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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 1022112-22-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Hong Kong Inquiry

1022112-22-6 / 1-(3-chloropropyl)pyrrolidine;oxalic acid

1-(3-chloropropyl)pyrrolidine; oxalic acid | 1-(3-Chloropropyl)pyrrolidine oxalate | MFCD31629670

Standard CAS: 1022112-22-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1022112-22-6
Multi CAS
Yes
Molecular Formula
C9H16ClNO4
Molecular Weight
237.680000
Exact Mass
237.076786
SMILES
C1CCN(C1)CCCCl.C(=O)(C(=O)O)O
InChI
InChI=1S/C7H14ClN.C2H2O4/c8-4-3-7-9-5-1-2-6-9;3-1(4)2(5)6/h1-7H2;(H,3,4)(H,5,6)
InChIKey
CYNQUJRBWOSZQQ-UHFFFAOYSA-N
Synonyms
1-(3-chloropropyl)pyrrolidine; oxalic acid 1-(3-Chloropropyl)pyrrolidine oxalate MFCD31629670 1-(3-chloropropyl)pyrrolidine;oxalic acid 1-(3-Chloropropyl)pyrrolidine oxalate(1:?)

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.28
TPSA
77.84

LogP / Solubility

WLOGP
0.87
MLOGP
0.77
XLogP3
0.87
Consensus LogP
0.84
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.55

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
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P333+P317, P362+P364, P405, and P501

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