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CAS 1234805-59-4 cis-1-Methylhexahydropyrrolo[3,4-b]pyrrole Dihydrochloride molecular structure lightbox
CAS RN: 1234805-59-4

cis-1-Methylhexahydropyrrolo[3,4-b]pyrrole Dihydrochloride

  • Product code: SSC-027209
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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: 0.1g, 0.25g, 1g, 5g
  • 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 1234805-59-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1234805-59-4 / (3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride

Standard CAS: 1234805-59-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1234805-59-4
Multi CAS
No
Molecular Formula
C7H16Cl2N2
Molecular Weight
199.120000
Exact Mass
198.069054
SMILES
CN1CC[C@@H]2[C@H]1CNC2.Cl.Cl
InChI
InChI=1S/C7H14N2.2ClH/c1-9-3-2-6-4-8-5-7(6)9;;/h6-8H,2-5H2,1H3;2*1H/t6-,7+;;/m0../s1
InChIKey
RUMPYDQZJSJKTJ-AUCRBCQYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.89
TPSA
15.27

LogP / Solubility

WLOGP
0.75
MLOGP
0.66
XLogP3
0.75
Consensus LogP
0.72
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
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)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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