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CAS 1158758-60-1 1-Boc-3-aMino-3-ethylpyrrolidine molecular structure lightbox
CAS RN: 1158758-60-1

1-Boc-3-aMino-3-ethylpyrrolidine

  • Product code: SSC-015650
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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 1158758-60-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1158758-60-1 / tert-butyl 3-amino-3-ethylpyrrolidine-1-carboxylate

1,1-Dimethylethyl 3-amino-3-ethyl-1-pyrrolidinecarboxylate | RefChem:213882 | 1-BOC-3-AMINO-3-ETHYLPYRROLIDINE

Standard CAS: 1158758-60-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1158758-60-1
Multi CAS
Yes
Molecular Formula
C11H22N2O2
Molecular Weight
214.300000
Exact Mass
214.168128
SMILES
CCC1(CCN(C1)C(=O)OC(C)(C)C)N
InChI
InChI=1S/C11H22N2O2/c1-5-11(12)6-7-13(8-11)9(14)15-10(2,3)4/h5-8,12H2,1-4H3
InChIKey
ZEPFYHXWIXUZJB-UHFFFAOYSA-N
Synonyms
1,1-Dimethylethyl 3-amino-3-ethyl-1-pyrrolidinecarboxylate RefChem:213882 1-BOC-3-AMINO-3-ETHYLPYRROLIDINE TERT-BUTYL 3-AMINO-3-ETHYLPYRROLIDINE-1-CARBOXYLATE MFCD12408545

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.63
TPSA
55.56

LogP / Solubility

WLOGP
1.73
MLOGP
1.53
XLogP3
1.1
Consensus LogP
1.45
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501

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