CAS 81201-90-3|L-4-Hydroxyphenyl-4-13C-alanine|(2S)-2-amino-3-[4-hydroxy(4-13C)phenyl]propanoic acid|(2S)-2-amino-3-[4-hydroxy(4-13C)phenyl]propanoic acid...

Molecular Formula

C₉H₁₁NO₃

Molecular Mass

182.18119484

Exact Mass

182.07724806

InChI

InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i7+1

InChIKey

OUYCCCASQSFEME-VGFAOSRESA-N

Canonic Smiles

OC(=O)[C@H](Cc1cc[13c](cc1)O)N

Isomeric Smiles

c1c[13c](ccc1C[C@@H](C(=O)O)N)O

JChem

Acid pKa

1.9998473

H Acceptors

H Donor

LogD (pH = 5.5)

-1.4884841

LogD (pH = 7.4)

-1.495157

Log P

-1.488594

Molar Refractivity

47.0972

Polarizability

18.512522

Polar Surface Area

83.55

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

L-4-Hydroxyphenyl-4-13C-alanineL-酪氨酸-苯基-4-13CL-Tyrosine-(phenyl-4-13C)L-4-羟基苯基-4-13C-丙氨酸

IUPAC name

(2S)-2-amino-3-[4-hydroxy(4-¹³C)phenyl]propanoic acid

IUPAC Traditional name

(2S)-2-amino-3-[4-hydroxy(4-¹³C)phenyl]propanoic acid

CAS Number

MDL Number

PubChem CID

PubChem SID

Safety Information

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

GHS Hazard statements

H315-H319-H335

GHS Precautionary statements

P261-P305+P351+P338

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/37/38

MSDS Link

Download link

German water hazard class

Safety Statements

26-36

GHS Signal Word

Warning

Physical Property

Optical Rotation

[α]25/D -12.0°, c = 1 in 1 M HCl

Mass Shift

M+1

Melting Point

>300 °C (dec.)(lit.)

Product Information

Mol. Weight

mol wt 182.18 by atom % calculation

Empirical Formula (Hill Notation)

13CC8H11NO3

Isotopic Purity

99 atom % 13C

No Data Available

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No Data Available

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Sigma Aldrich

605093

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

L-4-Hydroxyphenyl-4-13C-alanineL-酪氨酸-苯基-4-13CL-Tyrosine-(phenyl-4-13C)L-4-羟基苯基-4-13C-丙氨酸

IUPAC name

(2S)-2-amino-3-[4-hydroxy(4-¹³C)phenyl]propanoic acid

IUPAC Traditional name

(2S)-2-amino-3-[4-hydroxy(4-¹³C)phenyl]propanoic acid

CAS Number

MDL Number

PubChem CID

PubChem SID

Safety Information

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

GHS Hazard statements

H315-H319-H335

GHS Precautionary statements

P261-P305+P351+P338

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/37/38

MSDS Link

Download link

German water hazard class

Safety Statements

26-36

GHS Signal Word

Warning

Physical Property

Optical Rotation

[α]25/D -12.0°, c = 1 in 1 M HCl

Mass Shift

M+1

Melting Point

>300 °C (dec.)(lit.)

Product Information

Mol. Weight

mol wt 182.18 by atom % calculation

Empirical Formula (Hill Notation)

13CC8H11NO3

Isotopic Purity

99 atom % 13C

Sigma Aldrich

605093

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:135103