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CAS 1176846-84-6 (3aS,6aS)-5-Methyloctahydropyrrolo[3,4-b]pyrrole molecular structure lightbox
CAS RN: 1176846-84-6

(3aS,6aS)-5-Methyloctahydropyrrolo[3,4-b]pyrrole

  • Product code: SSC-017533
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1176846-84-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shanghai 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

1176846-84-6 / (3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

5-methyl-octahydropyrrolo[3,4-b]pyrrole | 5-Methyl-octahydropyrrolo(3,4-b)pyrrole | RefChem:537239

Standard CAS: 1176846-84-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1176846-84-6
Multi CAS
Yes
Molecular Formula
C7H14N2
Molecular Weight
126.200000
Exact Mass
126.115698
SMILES
CN1C[C@@H]2CCN[C@@H]2C1
InChI
InChI=1S/C7H14N2/c1-9-4-6-2-3-8-7(6)5-9/h6-8H,2-5H2,1H3/t6-,7+/m0/s1
InChIKey
DLUDAUJQMXTXGQ-NKWVEPMBSA-N
Synonyms
5-methyl-octahydropyrrolo[3,4-b]pyrrole 5-Methyl-octahydropyrrolo(3,4-b)pyrrole RefChem:537239 895-194-4 5-methyloctahydropyrrolo[3,4-b]pyrrole

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.39
TPSA
15.27

LogP / Solubility

WLOGP
-0.09
MLOGP
-0.09
XLogP3
0.1
Consensus LogP
-0.03
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.41
Class (SILICOS-IT)
Very 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
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P370+P378, P403, P403+P233, P405, and P501

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