1-{[(Benzyloxy)carbonyl]amino}cyclopropane-1-carboxylic acid

HCID 3589012

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Basic information

CAS: 84677-06-5
Standard SMILES: O=C(NC1(C(=O)O)CC1)OCc1ccccc1
InChIKey: KHINKCGJKZSHAJ-UHFFFAOYSA-N
Molecular formula: C12H13NO4
Average molar mass: 235.24 g/mol
Monoisotopic mass: 235.0844579

Names & identifiers

Preferred name: 1-{[(Benzyloxy)carbonyl]amino}cyclopropane-1-carboxylic acid
IUPAC: 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid
English name: 1-(Cbz-amino)cyclopropanecarboxylic acid
Molecular formula: C12H13NO4
Molecular weight: 235.24

Names & synonyms

1-{[(benzyloxy)carbonyl]amino}cyclopropane-1-carboxylic acidDTXSID503939341-(((Benzyloxy)carbonyl)amino)cyclopropane-1-carboxylic acidRefChem:436898DTXCID00344794635-918-684677-06-51-(Benzyloxycarbonylamino)cyclopropyl-1-carboxylic acid1-(Cbz-amino)cyclopropanecarboxylic acidZ-1-Aminocyclopropane-1-carboxylic acid1-(((BENZYLOXY)CARBONYL)AMINO)CYCLOPROPANECARBOXYLIC ACIDMFCD00083285

Show more names

Z-AC3C-OH1-(Z-amino)cycLN-Cbz-1-aMinocyclopropanecarboxylic acidCBZ-1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID1-(N-CBZ-AMINO)CYCLO-PROPANECARBOXYLIC ACID

1-(Benzyloxycarbonyl-amino)-cyclopropyl-1-carboxylic acid1-(Z-amino)cyclopropanecarboxylic acid1-(benzyloxycarbonylamino)cyclopropanecarboxylic acid1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acidZ-ACPC-OH1-{[(benzyloxy)carbonyl]amino}cyclopropanecarboxylic acidCbz-Acpc-OHCyclopropanecarboxylic acid, 1-[[(phenylmethoxy)carbonyl]amino]-

Database identifiers

CAS: 84677-06-5
PubChem CID: 3589012
DTXSID: DTXSID50393934
EC Number: 635-918-6

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 306

Physicochemical properties

Melting point: 157 to · 157.0 to 161.0 °C
Boiling point: 449 · 449.0±34.0 °C(Predicted)
Density: 1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
solubility: soluble in Methanol
form: powder to crystal
pka: 4.02 · 4.02±0.20(Predicted)
color: White to Almost white
InChI: 1S/C12H13NO4/c14-10(15)12(6-7-12)13-11(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,16)(H,14,15)
InChIKey: KHINKCGJKZSHAJ-UHFFFAOYSA-N
SMILES: OC(=O)C1(CC1)NC(=O)OCc2ccccc2
CAS DataBase Reference: 84677 · 84677-06-5(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
NACRES: 26 · NA.26
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2924297099 · 2924297099
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2924297099
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses1-(Benzyloxycarbonylamino)cyclopropyl-1-carboxylic Acid is a useful intermediate used in the preparation of the analogs of vasopressins and other peptide derivatives.