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CAS 1251012-36-8 Cis-3-Aza-Bicyclo[4.1.0]Heptane-3,6-Dicarboxylic Acid 3-Tert-Butyl Ester molecular structure lightbox
CAS RN: 1251012-36-8

Cis-3-Aza-Bicyclo[4.1.0]Heptane-3,6-Dicarboxylic Acid 3-Tert-Butyl Ester

  • Product code: SSC-029722
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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: 0.25g
  • 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 1251012-36-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1251012-36-8 / (1S,6R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

Standard CAS: 1251012-36-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1251012-36-8
Multi CAS
No
Molecular Formula
C12H19NO4
Molecular Weight
241.280000
Exact Mass
241.131408
SMILES
CC(C)(C)OC(=O)N1CC[C@@]2(C[C@@H]2C1)C(=O)O
InChI
InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-5-4-12(9(14)15)6-8(12)7-13/h8H,4-7H2,1-3H3,(H,14,15)/t8-,12+/m1/s1
InChIKey
RMTDJEYZSNNPNM-PELKAZGASA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.6
TPSA
66.84

LogP / Solubility

WLOGP
1.72
MLOGP
1.52
XLogP3
1
Consensus LogP
1.41
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-2.97

Drug-likeness / Medicinal Chemistry

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

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