CAS 1152-61-0 N-((Benzyloxy)carbonyl)aspartic acid (HCID 70855)

Names & identifiers

Preferred name: N-((Benzyloxy)carbonyl)aspartic acid
IUPAC: 2-(phenylmethoxycarbonylamino)butanedioic acid
English name: N-Carbobenzyloxy-L-aspartic acid
Molecular formula: C12H13NO6
Molecular weight: 267.23

Names & synonyms

N-((Benzyloxy)carbonyl)aspartic acidRefChem:1090721DTXCID70209427DTXSID10859586Z-DL-Asp-OH4515-21-3N-Carbobenzoxy-DL-aspartic AcidZ-D-aspartic acidCbz-DL-Aspartic acidCbz-DL-Asp-OHMFCD000631812-(((Benzyloxy)carbonyl)amino)succinic acid

Show more names

Z-ASPCBZ-ASP-OHZ-ASP-OHCBZ-L-ASPN-CBZ-L-ASPARTIC ACIDN-CARBOBENZOXY-L-ASPARTIC ACIDZ-L-ASP-OHCBZ-L-Asp-OHCbz-L-AsparticN-Cbz-L-Asp-OH

2-(phenylmethoxycarbonylamino)butanedioic acidN-CBZ-DL-ASPARTIC ACIDN-(Benzyloxycarbonyl)-DL-aspartic acid2-(benzyloxycarbonylamino)butanedioic acidNSC668588Z-DL-aspartic acidC12H13NO6Z-L-aspartic acid

Database identifiers

CAS: 1152-61-0、78663-07-7
PubChem CID: 70855
ChEMBL: CHEMBL1161935
Nikkaji: J3.061.848C

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 113 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 19
Formal charge: 0
Complexity: 337

Physicochemical properties

Melting point: 117 · 117-119 °C (lit.)
alpha: 10.5 · 10.5 º (c=1,AcOH)
Boiling point: 410.42 °C · 410.42°C (rough estimate)
Density: 1.3276 · 1.3276 (rough estimate)
refractive index: 9.5 ° · 9.5 ° (C=7, AcOH)
storage temp.: 2 · 2-8°C
solubility: almost transparency in Methanol
pka: 3.75 · 3.75±0.23(Predicted)
form: Fine Crystalline Powder
color: White
optical activity: 23 · [α]23/D +8.6°, c = 7 in acetic acid
BRN: 2336722 · 2336722
Major Application: peptide synthesis
InChI: 1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1
InChIKey: XYXYXSKSTZAEJW-VIFPVBQESA-N
SMILES: OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(O)=O
CAS DataBase Reference: 1152 · 1152-61-0(CAS DataBase Reference)
FDA UNII: 56 P9JC41T2 · 56P9JC41T2
EPA Substance Registry System: N-Carbobenzyloxy-L-aspartic acid (1152-61-0)
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-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,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29242990 · 29242990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29242990
risk_code: 36/37/38-20/21/22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi,Xn
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H318-H335
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesN-Cbz-L-aspartic acid is an N-Cbz-protected form of L-Aspartic acid (A790024). L-Aspartic acid is a nonessential amino acid that is used to biosynthesize other amino acids within the human body. L-Aspartic acid also increases membrane conductance of mammalian neurons by voltage-dependent means, causing depolarization and nerve impulses that travel to key areas of the central nervous system.