CAS 215054-80-1 Allysine ethylene acetal (HCID 11041524)

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Basic information

CAS: 215054-80-1
Standard SMILES: N[C@@H](CCCC1OCCO1)C(=O)O
InChIKey: RQULWPSGQYZREI-LURJTMIESA-N
Molecular formula: C8H15NO4
Average molar mass: 189.21 g/mol
Monoisotopic mass: 189.10010796

Names & identifiers

Preferred name: Allysine ethylene acetal
IUPAC: (2S)-2-amino-5-(1,3-dioxolan-2-yl)pentanoic acid
English name: (S)-2-AMINO-5-(1,3-DIOXOLAN-2-YL)-PENTANOIC ACID
Molecular formula: C8H15NO4
Molecular weight: 189.21

Names & synonyms

allysine ethylene acetalRefChem:405766L-Allysine ethylene acetal215054-80-1(2S)-2-AMINO-5-(1,3-DIOXOLAN-2-YL)PENTANOIC ACID(S)-2-Amino-5-(1,3-dioxolan-2-yl)pentanoic acidSCHEMBL231631CHEBI:184275DTXSID801262449MFCD07778443AKOS0062812125-(1,3-Dioxolan-2-yl)-L-norvaline

Show more names

L-AllysinethylenacetalL-Allysine ethylene acetal >=98% (TLC)(αS)-α-Amino-1,3-dioxolane-2-pentanoic acid1,3-Dioxolane-2-pentanoic acid, α-amino-, (αS)-(S)-2-AMINO-5-(1,3-DIOXOLAN-2-YL)-PENTANOIC ACID(S)-2-AMINO-5-(1,3-DIOXOLAN-2-YL)-PENTANOIC ACID USP/EP/BP

HY-W141990CS-0201778L-Allysine ethylene acetal, >=98% (TLC)(S)-alpha-amino-1,3-dioxolane-2-pentanoic acid5-(1,3-dioxolan-2-yl)-(S)-2-amino-pentanoic acid(I+/-S)-I+/--Amino-1,3-dioxolane-2-pentanoic acid

Database identifiers

CAS: 215054-80-1
PubChem CID: 11041524
DTXSID: DTXSID801262449
ChEBI: CHEBI:184275
EC Number: 606-785-1
Nikkaji: J1.255.141J

Properties

Computed structural properties

XLogP: -2.7
Topological polar surface area: 81.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 13
Formal charge: 0
Complexity: 168

Physicochemical properties

Melting point: 200 °C · >200 °C (decomp)
Boiling point: 338.7 · 338.7±27.0 °C(Predicted)
Density: 1.208 · 1.208±0.06 g/cm3(Predicted)
pka: 2.53 · 2.53±0.24(Predicted)
form: solid
color: White
optical activity: 4 · [α]/D +4.0±0.3°, c = 1 in H2O
Major Application: peptide synthesis
InChI: 1S/C8H15NO4/c9-6(8(10)11)2-1-3-7-12-4-5-13-7/h6-7H,1-5,9H2,(H,10,11)/t6-/m0/s1
InChIKey: RQULWPSGQYZREI-LURJTMIESA-N
SMILES: N[C@@H](CCCC1OCCO1)C(O)=O
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
Hazard statements: 413 · H413
Precautionary statements: 273 · P273-P501
PPE: 95 · Eyeshields, Gloves, type N95 (US)

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (38 of 38) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 38 of 38 companies. For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 38 of 38 reports by companies.；There are 0 notifications provided by 0 of 38 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.