4-(((Benzyloxy)carbonyl)amino)butanoic acid

HCID 21184

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Basic information

CAS: 5105-78-2
Standard SMILES: O=C(O)CCCNC(=O)OCc1ccccc1
InChIKey: STQMDRQJSNKUAW-UHFFFAOYSA-N
Molecular formula: C12H15NO4
Average molar mass: 237.25 g/mol
Monoisotopic mass: 237.10010796

Names & identifiers

Preferred name: 4-(((Benzyloxy)carbonyl)amino)butanoic acid
IUPAC: 4-(phenylmethoxycarbonylamino)butanoic acid
English name: Z-GAMMA-ABU-OH
Molecular formula: C12H15NO4
Molecular weight: 237.25

Names & synonyms

4-(((Benzyloxy)carbonyl)amino)butanoic acid4-{[(benzyloxy)carbonyl]amino}butanoic acidRefChem:508656875-161-05105-78-2Z-Gamma-Abu-OhN-Cbz-4-aminobutanoic AcidCarbobenzoxy-4-aminobutyric acidN-Cbz-gabaZ-GABA-OH4-(benzyloxycarbonylamino)butanoic acidMFCD00055835

Show more names

Cbz-4-AbuZ-G-Abu-OHZ-ABU(4)-OHCbz-4-Abu-OHZ-NH-(CH2)3-OHN-Carbobenzyloxy-γ-a

N-Carbobenzoxy-gamma-aminobutyric acid4-(phenylmethoxycarbonylamino)butanoic acidN-Carbobenzoxy-4-aminobutyric AcidButanoic acid, 4-(((phenylmethoxy)carbonyl)amino)-N-Cbz-4-aminobutyric Acid4-(Carboxyamino)butyric acid N-benzyl ester4-(Benzyloxycarbonylamino)butyric acidNSC 120007

Database identifiers

CAS: 5105-78-2
PubChem CID: 21184
DTXSID: DTXSID10199055
ChEMBL: CHEMBL1556967
UNII: 8LTF87845X
EC Number: 875-161-0
Nikkaji: J77.575D

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 17
Formal charge: 0
Complexity: 249

Physicochemical properties

Melting point: 64 °C · 64°C
Boiling point: 454.9 · 454.9±38.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Dichloromethane, Ethyl Acetate
form: Solid
pka: 4.7 · 4.70±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C12H15NO4/c14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15)
InChIKey: STQMDRQJSNKUAW-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCNC(OCC1=CC=CC=C1)=O
CAS DataBase Reference: 5105 · 5105-78-2
EWG's Food Scores: 1 · 1
FDA UNII: 8 LTF87845X · 8LTF87845X
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
RTECS: 8137200 · ES8137200
HS Code: 2924.29 · 2924.29.7790
HazardClass: IRRITANT

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)

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

rtecs: ES8137200
hs_code: 2924.29.7790
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H302-H312-H332
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501