Basic information
- CAS
599-54-2- Standard SMILES
CC(C)(CO)C(O)C(=O)NCCC(=O)O- InChIKey
GHOKWGTUZJEAQD-UHFFFAOYSA-N- Molecular formula
- C9H17NO5
- Average molar mass
- 219.23 g/mol
- Monoisotopic mass
- 219.11067264
Overview
Pantothenic acid is a member of the class of pantothenic acids that is an amide formed from pantoic acid and beta-alanine. It has a role as a plant metabolite. It is a conjugate acid of a pantothenate.
Names & identifiers
- Preferred name
- (+-)-Pantothenic acid
- IUPAC
- 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid
Names & synonyms
DTXSID7047229(+-)-Pantothenic acidRefChem:390768DTXCID5027229599-54-2DL-Pantothenic acid3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acidPantothenic Acid, Racemic(+/-)-Pantothenic acid66Y94D1203( inverted exclamation markA)-Pantothenic acidN-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine
Show more names
.beta.-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-(+/-)-pantothenate;(+/-)-vitamin B5pantothensaurePanthotenic acidUNII-66Y94D1203EINECS 209-965-4(A+/-)-Pantothenic acidSCHEMBL5437
Database identifiers
- CAS
599-54-2- PubChem CID
- 988
- DTXSID
DTXSID7047229- ChEMBL
CHEMBL2110806- ChEBI
CHEBI:7916- UNII
- 66Y94D1203
- EC Number
- 209-965-4
- Nikkaji
- J23.327G
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 239
Experimental & physicochemical properties
DrugsPharmaceuticals
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Related reactions
2 records
Compound notes
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