N-Acetylhomocysteine
Basic information
- CAS
55585-92-7- Standard SMILES
CC(=O)NC(CCS)C(=O)O- InChIKey
REYLLNRLWCBKCM-UHFFFAOYSA-N- Molecular formula
- C6H11NO3S
- Average molar mass
- 177.22 g/mol
- Monoisotopic mass
- 177.04596439
Overview
RN given refers to (L)-isomer
Names & identifiers
- Preferred name
- N-Acetylhomocysteine
- IUPAC
- 2-acetamido-4-sulfanylbutanoic acid
- English name
- N-acetyl-DL-homocysteine
- Molecular formula
- C6H11NO3S
- Molecular weight
- 177.22
Names & synonyms
Acetyl-homocysteineRefChem:8289117378-21-4N-AcetylhomocysteineN-Acetyl-DL-homocysteine55585-92-72-acetamido-4-sulfanylbutanoic acid2-Acetamido-4-mercaptobutanoic acidDL-Homocysteine, N-acetyl-EINECS 259-713-2BRN 2360443Butyric acid, 2-acetamido-4-mercapto-, DL-
Show more names
Homocysteine, N-acetyl-
SCHEMBL93988DTXSID10970927REYLLNRLWCBKCM-UHFFFAOYSA-N2-Acetamido-4-mercaptobutanoicacidN-(1-Hydroxyethylidene)homocysteineAKOS006276817DB-255601EN300-198964
Database identifiers
- CAS
55585-92-7- PubChem CID
- 108348
- DTXSID
DTXSID10970927- EC Number
- 259-713-2
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 160
Physicochemical properties
- Boiling point
- 434.3 · 434.3±40.0 °C(Predicted)
- Density
- 1.243 · 1.243±0.06 g/cm3(Predicted)
- pka
- 3.5 · 3.50±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Suppliers
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Related reactions
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Compound notes
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