CAS 134575-17-0|tert-butyl N-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate|tert-Butyl N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate|tert-butyl N-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-yl]...

Molecular Formula

C₁₀H₁₈N₂O₂

Molecular Mass

198.26212

Exact Mass

198.13682783

InChI

InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-8-6-4-11-5-7(6)8/h6-8,11H,4-5H2,1-3H3,(H,12,13)/t6-,7+,8+

InChIKey

QIYOMZXJQAKHEK-JIGDXULJSA-N

Canonic Smiles

O=C(OC(C)(C)C)N[C@@H]1[C@@H]2[C@H]1CNC2

Isomeric Smiles

[C@@H]12[C@@H]([C@H]1NC(=O)OC(C)(C)C)CNC2

JChem

Acid pKa

14.9078

H Acceptors

H Donor

LogD (pH = 5.5)

-3.1222308

LogD (pH = 7.4)

-2.905

Log P

0.1161806

Molar Refractivity

52.7768

Polarizability

21.132917

Polar Surface Area

50.36

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

11127248

IUPAC name

tert-butyl N-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

Synonyms

tert-Butyl N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamateCP-101537N-(1α,5α,6α)-3-Αzabicyclo[3.1.0]hex-6-yl-carbamic Acid 1,1-Dimethylethyl Ester(1α,5α,6α)-3-Azabicyclo[3.1.0]hex-6-yl-carbamic Acid 1,1-Dimethylethyl EsterN-(1a,5a,6a)-3-Azabicyclo[3.1.0]hex-6-yl-carbamic acid 1,1-dimethylethyl esterCP-101537MN-2633PF-3339644

IUPAC Traditional name

tert-butyl N-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

CAS Number

MDL Number

PubChem CID

PubChem SID

MSDS Link

Storage Warning

IRRITANT

TSCA Listed

false

GHS Pictograms

Corrosive to metals, category 1

Skin corrosion, categories 1A,1B,1C

Serious eye damage, category 1

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Precautionary statements

P280-P305+P351+P338

Safety Statements

22-26-36/37/39

Risk Statements

22-41-43-48/22

GHS Hazard statements

H302-H317-H318-H373

GHS Signal Word

Danger

German water hazard class

Storage Temperature

2-8°C

European Hazard Symbols

Harmful (Xn)

Storage Condition

-20°C Freezer

Product Information

Purity

>95%

≥98% (HPLC)

Empirical Formula (Hill Notation)

C10H18N2O2

Certificate of Analysis

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Physical Property

No Data Available

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No Data Available

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Sigma Aldrich

PZ0107

Biochem/physiol Actions
CP-101537 is a MMP inhibitor, candidate drug for myocardial infarction therapy, and antibacterial.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

TRC

A795230

An intermediate of Trovafloxacin (T893000) and analogs.

From Data Sources

• Gootz, T., et al.: Med. Res. Rev., 16, 433 (1996)

• Borobio, M., et al.: Int. J. Antimicrob. Agents, 8, 249 (1996)