[(3S)-4-chloro-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride

C10H14BCl2NO3 — CID 56944651

IUPAC[(3S)-4-chloro-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride
SMILESCCOc1ccc(Cl)c2c1B(O)O[C@@H]2CN.Cl
InChIInChI=1S/C10H13BClNO3.ClH/c1-2-15-7-4-3-6(12)9-8(5-13)16-11(14)10(7)9;/h3-4,8,14H,2,5,13H2,1H3;1H/t8-;/m1./s1
InChIKeyRNWXGTCHQYEZGU-DDWIOCJRSA-N
MW277.94 g/mol
LogP0.88
Rot. Bonds3

About [(3S)-4-chloro-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride

[(3S)-4-chloro-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride (PubChem CID 56944651) has the molecular formula C10H14BCl2NO3 and a molecular weight of 277.94 g/mol. Its IUPAC name is [(3S)-4-chloro-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3S)-4-chloro-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride
PubChem CID56944651
Molecular FormulaC10H14BCl2NO3
Molecular Weight277.94 g/mol
Exact Mass277.04
IUPAC Name[(3S)-4-chloro-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride
SMILESCCOc1ccc(Cl)c2c1B(O)O[C@@H]2CN.Cl
InChIInChI=1S/C10H13BClNO3.ClH/c1-2-15-7-4-3-6(12)9-8(5-13)16-11(14)10(7)9;/h3-4,8,14H,2,5,13H2,1H3;1H/t8-;/m1./s1
InChIKeyRNWXGTCHQYEZGU-DDWIOCJRSA-N
XLogP0.88
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.94
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 133080621
CID 133080621
CID 134691736
CID 134691736
CID 66695355
CID 66695355
CID 66695377
CID 66695377
CID 137631346
CID 137631346
CID 137632459
CID 137632459
CID 137635024
CID 137635024
CID 137635060
CID 137635060
CID 137635573
CID 137635573
CID 137639707
CID 137639707
CID 137643968
CID 137643968
CID 137645184
CID 137645184

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-chloro-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3S)-4-chloro-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride (CID 56944651) is [(3S)-4-chloro-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3S)-4-chloro-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3S)-4-chloro-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride is CCOc1ccc(Cl)c2c1B(O)O[C@@H]2CN.Cl.
What is the InChIKey of [(3S)-4-chloro-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride?
The InChIKey is RNWXGTCHQYEZGU-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H13BClNO3.ClH/c1-2-15-7-4-3-6(12)9-8(5-13)16-11(14)10(7)9;/h3-4,8,14H,2,5,13H2,1H3;1H/t8-;/m1./s1.
What are the key properties of [(3S)-4-chloro-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride?
[(3S)-4-chloro-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride has a molecular weight of 277.94 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-chloro-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 56944651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).