Standard Compound Records

Database Entry: cq_12337

2D-Structure

3D-Structure

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Basic Information

Name:1-BUTANE BORONIC ACID
Synonyms:1-BUTANE BORONIC ACID;butylboronic acid
Molecular Weight:101.93994
Formula:C4H11BO2
CAS:
Isomeric SMILES:B(CCCC)(O)O
Canonical SMILES:CCCCB(O)O
InChI:InChI=1/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3
Experimental Water Solubility:
Predicted Water Solubility:1.25 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.41 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|BUB|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C115817,3,4,51114.2N_AN_AN_A
2C2171015,18,8,92225.7N_AN_AN_A
3C2181117,16,10,113319.0N_AN_AN_A
4C216918,14,6,74414.6N_AN_AN_A
5B14716,12,1355N_AN_AN_AN_A
6O12614,166N_AN_AN_AN_A
7O13614,276N_AN_AN_AN_A
8H3215N_AN_A0.96N_AN_AN_A
9H4215N_AN_A0.96N_AN_AN_A
10H5215N_AN_A0.96N_AN_AN_A
11H8417N_AN_A1.33N_AN_AN_A
12H9417N_AN_A1.33N_AN_AN_A
13H10518N_AN_A1.33N_AN_AN_A
14H11518N_AN_A1.33N_AN_AN_A
15H6316N_AN_A1.33N_AN_AN_A
16H7316N_AN_A1.33N_AN_AN_A
17H1112N_AN_A2.0N_AN_AN_A
18H2113N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:102.085210097
C13N14 Mass data:106.098629448
C12N15 Mass data:102.085210097
C13N15 Mass data:106.098629448

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:
Comments: