6-(((Phenylmethoxy)carbonyl)amino)hexanoic acid

HCID 74758CAS 1947-00-8

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)CCCCCNC(=O)OCc1ccccc1
InChIKey: RXQDBVWDABAAHL-UHFFFAOYSA-N
Molecular formula: C14H19NO4
Average molar mass: 265.3 g/mol
Monoisotopic mass: 265.13140809

Names & identifiers

Preferred name: 6-(((Phenylmethoxy)carbonyl)amino)hexanoic acid
IUPAC: 6-(phenylmethoxycarbonylamino)hexanoic acid
English name: N-Benzyloxycarbonyl-6-aminohexanoic acid
Molecular formula: C14H19NO4
Molecular weight: 265.3

Names & synonyms

EINECS 217-748-0NSC 928126-(((Phenylmethoxy)carbonyl)amino)hexanoic acidDTXSID001731076-[[(Phenylmethoxy)carbonyl]amino]hexanoic acidRefChem:538868DTXCID0095598217-748-01947-00-8Z-epsilon-Acp-OHZ-6-Aminohexanoic acidN-Benzyloxycarbonyl-6-aminocaproic acid

Show more names

Z-6-AMINOCAPROIC ACID6-(Benzyloxycarbonylamino)caproic acidVIB 19VIB 197Z-ACP-OHZ-ε-Ahx-OHZ-6-ACA-OHZ-e-Acp-OH

6-(((Benzyloxy)carbonyl)amino)hexanoic acid6-{[(benzyloxy)carbonyl]amino}hexanoic acidZ-|A-Acp-OH6-(benzyloxycarbonylamino)hexanoic acidCbz-Acp-OHMFCD00004423Z-epsilon-Aminocaproic acidN-Cbz-6-aminohexanoic acid

Database identifiers

CAS: 1947-00-8
PubChem CID: 74758
DTXSID: DTXSID00173107
ChEMBL: CHEMBL451296
EC Number: 217-748-0
Nikkaji: J199.766A

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 9
Heavy atoms: 19
Formal charge: 0
Complexity: 275

Physicochemical properties

Melting point: 54 · 54-57 °C(lit.)
Boiling point: 408.52 °C · 408.52°C (rough estimate)
Density: 1.162 · 1.162±0.06 g/cm3 (20 ºC 760 Torr)
refractive index: 1.511 · 1.5110 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 4.76 · 4.76±0.10(Predicted)
color: White to Off-White
BRN: 2288508 · 2288508
Major Application: peptide synthesis
InChI: 1S/C14H19NO4/c16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17)
InChIKey: RXQDBVWDABAAHL-UHFFFAOYSA-N
SMILES: OC(=O)CCCCCNC(=O)OCc1ccccc1
CAS DataBase Reference: 1947 · 1947-00-8(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
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: 2924.29 · 2924.29.7790
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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.