-
sodium 2-[(2,3-13C2)propyl](4,5-13C2)pentanoate
-
ChemBase ID:
134885
-
Molecular Formular:
C8H15NaO2
-
Molecular Mass:
170.16388935
-
Monoisotopic Mass:
170.11039335
-
SMILES and InChIs
SMILES:
[13CH3][13CH2]CC(C[13CH2][13CH3])C(=O)[O-].[Na+]
Canonical SMILES:
[13CH3][13CH2]CC(C(=O)[O-])C[13CH2][13CH3].[Na+]
InChI:
InChI=1S/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1/i1+1,2+1,3+1,4+1;
InChIKey:
AEQFSUDEHCCHBT-UJNKEPEOSA-M
-
Cite this record
CBID:134885 http://www.chembase.cn/molecule-134885.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
sodium 2-[(2,3-13C2)propyl](4,5-13C2)pentanoate
|
|
|
IUPAC Traditional name
|
sodium 2-[(2,3-13C2)propyl](4,5-13C2)pentanoate
|
|
|
Synonyms
|
2-(Propyl-2,3-13C2)pentanoic-4,5-13C2 acid sodium salt
|
2-(丙基-2,3-13C2)戊酸-4,5-13C2 钠盐
|
|
|
CAS Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
5.1443896
|
H Acceptors
|
2
|
H Donor
|
0
|
LogD (pH = 5.5)
|
2.2844827
|
LogD (pH = 7.4)
|
0.5629592
|
Log P
|
2.7984512
|
Molar Refractivity
|
51.0862 cm3
|
Polarizability
|
15.86637 Å3
|
Polar Surface Area
|
40.13 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
630101
|
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. |
PATENTS
PATENTS
PubChem Patent
Google Patent