4-((tert-Butoxycarbonyl)amino)-3-methoxybenzoic acid

HCID 15432033CAS 180976-98-1
Substructure searchFind similar structures

Basic information

Standard SMILES
COc1cc(C(=O)O)ccc1NC(=O)OC(C)(C)C
InChIKey
KVXONAJLCIBQKV-UHFFFAOYSA-N
Molecular formula
C13H17NO5
Average molar mass
267.28 g/mol
Monoisotopic mass
267.11067264

Names & identifiers

Preferred name
4-((tert-Butoxycarbonyl)amino)-3-methoxybenzoic acid
IUPAC
3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
English name
Boc-4-amino-3-methoxybenzoic acid
Molecular formula
C13H17NO5
Molecular weight
267.28

Names & synonyms

180976-98-1Boc-4-amino-3-methoxybenzoic acid4-((tert-Butoxycarbonyl)amino)-3-methoxybenzoic acid4-(Boc-amino)-3-methoxybenzoic acidMFCD026822173-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acidBenzoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methoxy-4-[(tert-butoxycarbonyl)amino]-3-methoxybenzoic acid4-tert-Butoxycarbonylamino-3-methoxy-benzoic acidSCHEMBL113522DTXSID90572726KVXONAJLCIBQKV-UHFFFAOYSA-N
Show more names
N-BOC-4-Amino-3-methoxybenzoic acidBS-21778SY420602CS-0207884D85893EN300-1880333F6364674-(tert-butoxycarbonylamino)-3-methoxy-benzoic acid

Database identifiers

CAS
180976-98-1
PubChem CID
15432033
DTXSID
DTXSID90572726

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
84.9 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
5
Heavy atoms
19

Physicochemical properties

Boiling point
371.3 · 371.3±32.0 °C(Predicted)
Density
1.243 · 1.243±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C
pka
4.21 · 4.21±0.10(Predicted)
Appearance
Light yellow to yellow Solid
Symbol(GHS)
7 · GHS07

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
hazard_class
IRRITANT
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Upstream & downstream products

Suppliers15 total

武汉凯威斯科技有限公司86-027-67849912 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
苏州施亚生物科技有限公司17715136450 · [email protected]
苏州施亚生物科技有限公司86(512)5235 8471 17715136450 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]

Related reactions

7 records
New reaction record

Linked notes

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