CAS 51077-14-6 (2S)-1-((tert-butoxy)carbonyl)azetidine-2-carboxylic acid (HCID 2734495)

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Basic information

CAS: 51077-14-6
Standard SMILES: CC(C)(C)OC(=O)N1CC[C@H]1C(=O)O
InChIKey: JWJVSDZKYYXDDN-LURJTMIESA-N
Molecular formula: C9H15NO4
Average molar mass: 201.22 g/mol
Monoisotopic mass: 201.10010796

Names & identifiers

Preferred name: (2S)-1-((tert-butoxy)carbonyl)azetidine-2-carboxylic acid
IUPAC: (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
English name: 1-Boc-L-azetidine-2-carboxylic acid
Molecular formula: C9H15NO4
Molecular weight: 201.22

Names & synonyms

(2S)-1-[(tert-butoxy)carbonyl]azetidine-2-carboxylic acid(2S)-1-((tert-butoxy)carbonyl)azetidine-2-carboxylic acidRefChem:397763619-530-451077-14-61-Boc-L-azetidine-2-carboxylic acid(s)-1-(tert-butoxycarbonyl)azetidine-2-carboxylic acid(S)-1-Boc-Azetidine-2-carboxylic acid(s)-n-boc-azetidine-2-carboxylic acidMFCD01321011(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acidN-BOC-L-AZETIDINE-2-CARBOXYLIC ACID

Show more names

BOC-AZE(2)-OHRARECHEM EM WB 0077-azetidine-2-carboxyLN-Boc-S-2-Azetidinecarboxylic acid

(S)-AZETIDINE-1,2-DICARBOXYLIC ACID 1-TERT-BUTYL ESTEREN300-146848(S)-N-Boc-azetidine carboxylic acid(S)-N-(tert-butoxycarbonyl)-azetidine-2-carboxylic acid(S)-N-(tert-butoxycarbonyl)azetidine-2-carboxylic acidboc-l-azetidine-2-carboxylic acidBoc-Aze-OHBOC-AZETIDINE-2-CARBOXYLIC ACID

Database identifiers

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 256

Physicochemical properties

Melting point: 105 · 105-110 °C
Boiling point: 339.14 °C · 339.14°C (rough estimate)
Density: 1.225 · 1.2250 (rough estimate)
refractive index: 1.464 · 1.4640 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Dichloromethane, DMSO, Ethyl Acetate, Methanol
pka: 4.01 · 4.01±0.20(Predicted)
form: Solid
color: White
optical activity: -120 · [α]/D -120.0±2.0°, c = 1 in methanol
Major Application: peptide synthesis
InChI: InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m0/s1
InChIKey: JWJVSDZKYYXDDN-LURJTMIESA-N
SMILES: N1(C(OC(C)(C)C)=O)CC[C@H]1C(O)=O
CAS DataBase Reference: 51077 · 51077-14-6(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (93.3%): 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)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.