CAS 286460-64-8|N-(tert-Butoxycarbonyl)-L-aspartic acid-3-13C|L-Aspartic acid-3-13C, N-t-Boc derivative|Boc-L-天冬氨酸-3-13C|(2R)-2-{[(tert-butoxy)carbonyl]amino}(3-<sup>1</sup><sup>3</sup>C)butaned...

Molecular Formula

C₉H₁₅NO₆

Molecular Mass

234.21115484

Exact Mass

234.09329204

InChI

InChI=1S/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m0/s1/i4+1

InChIKey

KAJBMCZQVSQJDE-RGUYRYBTSA-N

Canonic Smiles

O=C(OC(C)(C)C)N[C@H](C(=O)O)[13CH2]C(=O)O

Isomeric Smiles

CC(C)(C)OC(=O)N[C@@H]([13CH2]C(=O)O)C(=O)O

JChem

Acid pKa

3.6127024

H Acceptors

H Donor

LogD (pH = 5.5)

-1.9101578

LogD (pH = 7.4)

-4.9665995

Log P

0.27157417

Molar Refractivity

51.4057

Polarizability

20.511183

Polar Surface Area

112.93

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

N-(tert-Butoxycarbonyl)-L-aspartic acid-3-13CL-Aspartic acid-3-13C, N-t-Boc derivativeBoc-L-天冬氨酸-3-13CL-天冬氨酸-3-13C, N-t-Boc 衍生物Boc-Asp-OH-3-13CN-(叔丁氧羰基)-L-天冬氨酸-3-13C

IUPAC name

(2R)-2-{[(tert-butoxy)carbonyl]amino}(3-¹³C)butanedioic acid

IUPAC Traditional name

(2R)-2-[(tert-butoxycarbonyl)amino](3-¹³C)butanedioic acid

MDL Number

CAS Number

PubChem CID

PubChem SID

Safety Information

German water hazard class

GHS Precautionary statements

P305+P351+P338

Safety Statements

Risk Statements

GHS Signal Word

Warning

GHS Pictograms

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

MSDS Link

Download link

GHS Hazard statements

H319

European Hazard Symbols

Irritant (Xi)

Physical Property

Mass Shift

M+1

Optical Rotation

[α]20/D -7.3°, c = 2 in DMF

Melting Point

116-118 °C(lit.)

Product Information

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 234.21 by atom % calculation

Linear Formula

HO2C13CH2CH(NH-Boc)CO2H

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Sigma Aldrich

586188

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

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Commercial Catalog

Academic Data

Synonyms

IUPAC name

(2R)-2-{[(tert-butoxy)carbonyl]amino}(3-¹³C)butanedioic acid

IUPAC Traditional name

(2R)-2-[(tert-butoxycarbonyl)amino](3-¹³C)butanedioic acid

MDL Number

CAS Number

PubChem CID

PubChem SID

Safety Information

German water hazard class

GHS Precautionary statements

P305+P351+P338

Safety Statements

Risk Statements

GHS Signal Word

Warning

GHS Pictograms

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

MSDS Link

Download link

GHS Hazard statements

H319

European Hazard Symbols

Irritant (Xi)

Physical Property

Mass Shift

M+1

Optical Rotation

[α]20/D -7.3°, c = 2 in DMF

Melting Point

116-118 °C(lit.)

Product Information

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 234.21 by atom % calculation

Linear Formula

HO2C13CH2CH(NH-Boc)CO2H

Sigma Aldrich

586188

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Molecule

ID:134782