Boc-4-Amb-OH

CAT: 0024-sc-293675ASize: 25 gDry Ice: NoHazardous: No

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CAT#:0024-sc-293675ASize:25 g

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

33233-67-9

Chemical Information

4-(((tert-Butoxycarbonyl)amino)methyl)benzoic acid

See also: 4-(Aminomethyl)benzoic acid, N-BOC protected (annotation moved to).

CAS Number	33233-67-9
PubChem CID	853605
IUPAC Name	4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
Molecular Formula	C13H17NO4
Molecular Weight	251.28
XLogP	1.9
Topological Polar Surface Area	75.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	18
Formal Charge	0
Complexity	301

SMILES

CC(C)(C)OC(=O)NCC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)

InChIKey

LNKHBRDWRIIROP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 33233-67-9

CID: 853605

Formula: C13H17NO4

MW: 251.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	251.28
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	251.11575802
Monoisotopic Mass	251.11575802
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	301
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes