(2S)-2-amino(1-13C)butanedioic acid|L-天冬氨酸-1-13C,15N|(2S)-2-amino(1-13C)butanedioic acid|L-Aspartic acid-1-13C,15N

Molecular Formula

C₄H₇NO₄

Molecular Mass

135.08874374

Exact Mass

135.03789744

InChI

InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/i4+1,5+1

InChIKey

CKLJMWTZIZZHCS-ZVWZDGMUSA-N

Canonic Smiles

OC(=O)C[C@@H]([13C](=O)O)[15NH2]

Isomeric Smiles

C([C@@H]([13C](=O)O)[15NH2])C(=O)O

JChem

Acid pKa

1.7025436

H Acceptors

H Donor

LogD (pH = 5.5)

-4.018386

LogD (pH = 7.4)

-5.749634

Log P

-3.5037527

Molar Refractivity

26.5327

Polarizability

10.896484

Polar Surface Area

100.62

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC Traditional name

(2S)-2-amino(1-¹³C)butanedioic acid

Synonyms

L-天冬氨酸-1-13C,15NL-Aspartic acid-1-13C,15N

IUPAC name

(2S)-2-amino(1-¹³C)butanedioic acid

PubChem SID

162229041

PubChem CID

12308675

Product Information

Isotopic Purity

99 atom % 13C

98 atom % 15N

Mol. Weight

mol wt 135.07 by atom % calculation

Linear Formula

HO2CCH2CH(15NH2)13CO2H

Safety Information

GHS Precautionary statements

P305+P351+P338

German water hazard class

GHS Signal Word

Warning

European Hazard Symbols

Irritant (Xi)

GHS Hazard statements

H319

Risk Statements

Safety Statements

26-36

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

Physical Property

Melting Point

>300 °C (dec.)(lit.)

Optical Rotation

[α]25/D +25.0°, c = 2 in 5 M HCl

Mass Shift

M+2

No Data Available

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No Data Available

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Sigma Aldrich

586285

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

IUPAC Traditional name

(2S)-2-amino(1-¹³C)butanedioic acid

Synonyms

L-天冬氨酸-1-13C,15NL-Aspartic acid-1-13C,15N

IUPAC name

(2S)-2-amino(1-¹³C)butanedioic acid

PubChem SID

162229041

PubChem CID

12308675

Product Information

Isotopic Purity

99 atom % 13C

98 atom % 15N

Mol. Weight

mol wt 135.07 by atom % calculation

Linear Formula

HO2CCH2CH(15NH2)13CO2H

Safety Information

GHS Precautionary statements

P305+P351+P338

German water hazard class

GHS Signal Word

Warning

European Hazard Symbols

Irritant (Xi)

GHS Hazard statements

H319

Risk Statements

Safety Statements

26-36

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

Physical Property

Melting Point

>300 °C (dec.)(lit.)

Optical Rotation

[α]25/D +25.0°, c = 2 in 5 M HCl

Mass Shift

M+2

Sigma Aldrich

586285

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:134765