CAS 56074-20-5 N-(tert-Butoxycarbonyl)iminodiacetic Acid (HCID 2755971)

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Basic information

CAS: 56074-20-5
Standard SMILES: CC(C)(C)OC(=O)N(CC(=O)O)CC(=O)O
InChIKey: QPGIJQUTGABQLQ-UHFFFAOYSA-N
Molecular formula: C9H15NO6
Average molar mass: 233.22 g/mol
Monoisotopic mass: 233.0899372

Names & identifiers

Preferred name: N-(tert-Butoxycarbonyl)iminodiacetic Acid
IUPAC: 2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
English name: Boc-iminodiacetic acid
Molecular formula: C9H15NO6
Molecular weight: 233.22

Names & synonyms

n-(tert-butoxycarbonyl)iminodiacetic acidRefChem:828696807-981-156074-20-5Boc-iminodiacetic acidBoc-DL-Ida-OHN-Boc-iminodiacetic acidBoc-Ida-OH2,2'-((tert-Butoxycarbonyl)azanediyl)diacetic acidMFCD008003512-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic Acid(Boc-imino)diacetic Acid

Show more names

BOC-IDAGlycine impurity 1RARECHEM EM WB 0140BOC-IMINODIACETIC ACI(Tert-Butoxy)Carbonyl Ida-OH

SCHEMBL78691[(tert-butoxycarbonyl)(carboxymethyl)amino]acetic acid3-(tert-Butoxycarbonyl)-3-azapentanedioic acidDTXSID40373169AKOS009158888CS-0012570N-Boc-iminodiacetic acid, >=96.0% (HPLC)BOC-IMINODIACETICACID

Database identifiers

CAS: 56074-20-5
PubChem CID: 2755971
DTXSID: DTXSID40373169
EC Number: 807-981-1
Nikkaji: J1.756.323H

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 104 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 277

Physicochemical properties

Melting point: 117 · 117-120 °C
Boiling point: 412 · 412.0±38.0 °C(Predicted)
Density: 1.316 · 1.316±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Methanol
form: Powder
pka: 3.45 · 3.45±0.10(Predicted)
color: White
BRN: 4435233 · 4435233
Major Application: peptide synthesis
InChI: 1S/C9H15NO6/c1-9(2,3)16-8(15)10(4-6(11)12)5-7(13)14/h4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKey: QPGIJQUTGABQLQ-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)N(CC(O)=O)CC(O)=O
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29241990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H315-H319
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313