CAS 85642-13-3 Boc-Ala-NH2 (HCID 7015295)

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Basic information

CAS: 85642-13-3
Standard SMILES: C[C@H](NC(=O)OC(C)(C)C)C(N)=O
InChIKey: GZKKSKKIABUUCX-YFKPBYRVSA-N
Molecular formula: C8H16N2O3
Average molar mass: 188.22 g/mol
Monoisotopic mass: 188.11609238

Names & identifiers

Preferred name: Boc-Ala-NH2
IUPAC: tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
English name: Boc-Ala-NH2
Molecular formula: C8H16N2O3
Molecular weight: 188.22

Names & synonyms

Boc-Ala-NH285642-13-3DTXSID40426725RefChem:330004DTXCID70377559MFCD03701447tert-butyl N-[(1S)-1-carbamoylethyl]carbamateN-Boc-L-alaninamideN-t-Butyloxycarbonyl-L-alanine amidetert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamatetert-butyl (1S)-2-amino-1-methyl-2-oxoethylcarbamateCarbamic acid, [(1S)-2-amino-1-methyl-2-oxoethyl]-, 1,1-dimethylethylester

Show more names

BOC-L-ALA-NH2Boc-L-alamineBOC-Beta-ala-NH2Boc-L-alanine-NH2Boc-L-alanine amideN-Boc-L-alanine amideN-Boc-L-alaninaMide, 96%N-Boc-L-propylaminoamide

((S)-1-carbamoyl-ethyl)carbamic acid tert-butyl ester((S)-1-carbamoylethyl)carbamic acid tert-butyl estertert-Butyl[(1S)-2-amino-1-methyl-2-oxoethyl]carbamate(S)-tert-Butyl (1-amino-1-oxopropan-2-yl)carbamate(S)-Boc-alaninamideSCHEMBL1888284SCHEMBL11201598GZKKSKKIABUUCX-YFKPBYRVSA-N

Database identifiers

CAS: 85642-13-3
PubChem CID: 7015295
DTXSID: DTXSID40426725
EC Number: 978-155-7
Nikkaji: J837.347G

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 81.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 208

Physicochemical properties

Melting point: 124 · 124-125 °C
Boiling point: 343.1 · 343.1±25.0 °C(Predicted)
Density: 1.081 · 1.081±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: 1 % · Soluble in water or 1% acetic acid
pka: 11.38 · 11.38±0.46(Predicted)
form: Solid
Appearance: White to off-white Solid
optical activity: -34.8 ° · -34.8°(C=0.01g/mI, CHCL3, 20°C, 589nm)
Water Solubility: 1 % · Soluble in water or 1% acetic acid.
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 501 · P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319
Precautionary statements: P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330