CAS 1313734-57-4|α, 2-Diamino-3-hydroxy-γ-oxobenzenebutanoic acid-1,2-13C2 dihydrobromide|3-Hydroxy-DL-kynurenine-(butyric-1,2-13C2) dihydrobromide|2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxo(1,2-<s...

Molecular Formula

C₁₀H₁₂N₂O₄

Molecular Mass

226.19858968

Exact Mass

226.08641655

InChI

InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/i6+1,10+1

InChIKey

VCKPUUFAIGNJHC-UFYQYTSASA-N

Canonic Smiles

O[13C](=O)[13CH](CC(=O)c1cccc(c1N)O)N

Isomeric Smiles

c1cc(c(c(c1)O)N)C(=O)C[13CH]([13C](=O)O)N

JChem

Acid pKa

0.9866217

H Acceptors

H Donor

LogD (pH = 5.5)

-2.2143626

LogD (pH = 7.4)

-2.2238457

Log P

-2.2125268

Molar Refractivity

57.0311

Polarizability

21.611448

Polar Surface Area

126.64

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

α, 2-Diamino-3-hydroxy-γ-oxobenzenebutanoic acid-1,2-13C2 dihydrobromide3-Hydroxy-DL-kynurenine-(butyric-1,2-13C2) dihydrobromide

IUPAC name

2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxo(1,2-¹³C₂)butanoic acid

IUPAC Traditional name

2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxo(1,2-¹³C₂)butanoic acid

CAS Number

MDL Number

PubChem SID

PubChem CID

Safety Information

GHS Signal Word

Warning

GHS Precautionary statements

P261-P305+P351+P338

GHS Hazard statements

H315-H319-H335

German water hazard class

MSDS Link

Download link

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/37/38

Safety Statements

26-36/37/39

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

Product Information

Purity

95% (CP)

Empirical Formula (Hill Notation)

13C2C8H14Br2N2O4

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 388.00 by atom % calculation

Physical Property

Mass Shift

M+2

Melting Point

-235 °C(lit.)

No Data Available

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No Data Available

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Sigma Aldrich

718041

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

α, 2-Diamino-3-hydroxy-γ-oxobenzenebutanoic acid-1,2-13C2 dihydrobromide3-Hydroxy-DL-kynurenine-(butyric-1,2-13C2) dihydrobromide

IUPAC name

2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxo(1,2-¹³C₂)butanoic acid

IUPAC Traditional name

2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxo(1,2-¹³C₂)butanoic acid

CAS Number

MDL Number

PubChem SID

PubChem CID

Safety Information

GHS Signal Word

Warning

GHS Precautionary statements

P261-P305+P351+P338

GHS Hazard statements

H315-H319-H335

German water hazard class

MSDS Link

Download link

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/37/38

Safety Statements

26-36/37/39

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

Product Information

Purity

95% (CP)

Empirical Formula (Hill Notation)

13C2C8H14Br2N2O4

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 388.00 by atom % calculation

Physical Property

Mass Shift

M+2

Melting Point

-235 °C(lit.)

Sigma Aldrich

718041

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:136425