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CAS 1154063-16-7 Methyl 3-[Imino(methoxy)methyl]benzoate Hydrochloride molecular structure lightbox
CAS RN: 1154063-16-7

Methyl 3-[Imino(methoxy)methyl]benzoate Hydrochloride

  • Product code: SSC-015163
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1154063-16-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1154063-16-7 / methyl 3-(C-methoxycarbonimidoyl)benzoate;hydrochloride

Methyl 3-[Imino(methoxy)methyl]benzoate Hydrochloride | MFCD10697976 | METHYL 3-(IMINO(METHOXY)METHYL)BENZOATE HYDROCHLORIDE

Standard CAS: 1154063-16-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1154063-16-7
Multi CAS
Yes
Molecular Formula
C10H12ClNO3
Molecular Weight
229.660000
Exact Mass
229.050571
SMILES
COC(=N)C1=CC(=CC=C1)C(=O)OC.Cl
InChI
InChI=1S/C10H11NO3.ClH/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;/h3-6,11H,1-2H3;1H
InChIKey
IILHNVRSXRFFIY-UHFFFAOYSA-N
Synonyms
Methyl 3-[Imino(methoxy)methyl]benzoate Hydrochloride MFCD10697976 METHYL 3-(IMINO(METHOXY)METHYL)BENZOATE HYDROCHLORIDE SCHEMBL1506133 IILHNVRSXRFFIY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.87
TPSA
59.38

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
1.87
Consensus LogP
1.8
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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