Home > Compound List > Compound details
81201-86-7 molecular structure
click picture or here to close

(2S)-2-amino-3-phenyl(1-13C)propanoic acid

ChemBase ID: 135925
Molecular Formular: C9H11NO2
Molecular Mass: 166.18179484
Monoisotopic Mass: 166.08233344
SMILES and InChIs

SMILES:
c1ccc(cc1)C[C@@H]([13C](=O)O)N
Canonical SMILES:
N[C@H]([13C](=O)O)Cc1ccccc1
InChI:
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i9+1
InChIKey:
COLNVLDHVKWLRT-DMSOPOIOSA-N

Cite this record

CBID:135925 http://www.chembase.cn/molecule-135925.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-phenyl(1-13C)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-phenyl(1-13C)propanoic acid
Synonyms
L-Phenylalanine-carboxy-13C
L-Phenylalanine-1-13C
L-苯丙氨酸-羧基-13C
L-苯丙氨酸-1-13C
CAS Number
81201-86-7
MDL Number
MFCD00084036
PubChem SID
162230196
24872525
PubChem CID
16213459

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213459 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4692297  H Acceptors
H Donor LogD (pH = 5.5) -1.1845678 
LogD (pH = 7.4) -1.1878599  Log P -1.1844385 
Molar Refractivity 45.1163 cm3 Polarizability 17.887253 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
270-275 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]25/D -33.0°, c = 1 in H2O expand Show data source
Mass Shift
M+1 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 166.18 by atom % calculation expand Show data source
Linear Formula
C6H5CH2CH(NH2)13CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 490091 external link
Packaging
250 mg in glass bottle
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.
Sigma Aldrich - 661600 external link
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.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle